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15012-28-9 | Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methyl-
CAS No: 15012-28-9 Catalog No: AG001MCY MDL No:
Product Description
Catalog Number:
AG001MCY
Chemical Name:
Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methyl-
CAS Number:
15012-28-9
Molecular Formula:
C23H16Cl2O6
Molecular Weight:
459.2755
IUPAC Name:
5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
InChI:
InChI=1S/C23H16Cl2O6/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31/h3-9,26H,1-2H3,(H,28,29)(H,30,31)
InChI Key:
IRQJHUBPRAPSRP-UHFFFAOYSA-N
SMILES:
CC1=CC(=C(c2c(Cl)cccc2Cl)c2cc(C)c(c(c2)C(=O)O)O)C=C(C1=O)C(=O)O
EC Number:
239-098-7
Properties
Complexity:
863
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
458.032g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
459.275g/mol
Monoisotopic Mass:
458.032g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.6
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