200,000+ products from a single source!
sales@angenechem.com
287930-78-3 | Benzoic acid, 2-[(3S)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methyl ester, hydrate (1:1)
CAS No: 287930-78-3 Catalog No: AG002WHT MDL No:
Product Description
Catalog Number:
AG002WHT
Chemical Name:
Benzoic acid, 2-[(3S)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methyl ester, hydrate (1:1)
CAS Number:
287930-78-3
Molecular Formula:
C28H26ClNO4
Molecular Weight:
475.9633
IUPAC Name:
methyl 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate;hydrate
InChI:
InChI=1S/C28H24ClNO3.H2O/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24;/h2-11,13-15,17-18,27,31H,12,16H2,1H3;1H2/t27-;/m0./s1
InChI Key:
HIFGQTSRSNYUFC-YCBFMBTMSA-N
SMILES:
COC(=O)c1ccccc1CC[C@@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)O.O
EC Number:
431-050-5
Properties
Complexity:
655
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
475.155g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
475.969g/mol
Monoisotopic Mass:
475.155g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.