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101976-94-7 | 2-Pentenoic acid, 5-[2-[bis(4-chlorophenyl)methoxy]cyclohexyl]-, methyl ester, [1α(E),2β]- (9CI)
CAS No: 101976-94-7 Catalog No: AG000657 MDL No:
Product Description
Catalog Number:
AG000657
Chemical Name:
2-Pentenoic acid, 5-[2-[bis(4-chlorophenyl)methoxy]cyclohexyl]-, methyl ester, [1α(E),2β]- (9CI)
CAS Number:
101976-94-7
Molecular Formula:
C25H28Cl2O3
Molecular Weight:
447.3940
IUPAC Name:
methyl 5-[(1S,2R)-2-[bis(4-chlorophenyl)methoxy]cyclohexyl]pent-2-enoate
InChI:
InChI=1S/C25H28Cl2O3/c1-29-24(28)9-5-3-7-18-6-2-4-8-23(18)30-25(19-10-14-21(26)15-11-19)20-12-16-22(27)17-13-20/h5,9-18,23,25H,2-4,6-8H2,1H3/t18-,23+/m0/s1
InChI Key:
GQOMWWXTYFTASA-FDDCHVKYSA-N
SMILES:
COC(=O)/C=C/CC[C@@H]1CCCC[C@H]1OC(c1ccc(cc1)Cl)c1ccc(cc1)Cl
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
446.142g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
447.396g/mol
Monoisotopic Mass:
446.142g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
7.2
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