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1246828-98-7 | 2-Propenoic acid, 3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester
CAS No: 1246828-98-7 Catalog No: AG000MLZ MDL No:
Product Description
Catalog Number:
AG000MLZ
Chemical Name:
2-Propenoic acid, 3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester
CAS Number:
1246828-98-7
Molecular Formula:
C30H29Cl2NO7
Molecular Weight:
586.4598
IUPAC Name:
methyl (Z)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
InChI:
InChI=1S/C30H29Cl2NO7/c1-30(2,3)40-29(35)33-24(28(34)36-4)14-18-6-12-25-26(15-18)38-17-27(39-25)20-7-9-21(10-8-20)37-16-19-5-11-22(31)23(32)13-19/h5-15,27H,16-17H2,1-4H3,(H,33,35)/b24-14-/t27-/m1/s1
InChI Key:
KSKRPHSHPQTWJK-ZDZYTSRMSA-N
SMILES:
COC(=O)C(=Cc1ccc2c(c1)OC[C@@H](O2)c1ccc(cc1)OCc1ccc(c(c1)Cl)Cl)NC(=O)OC(C)(C)C
Properties
Complexity:
886
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
585.132g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
586.462g/mol
Monoisotopic Mass:
585.132g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
92.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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