4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid

C26H20ClNO4 — CID 10195059

IUPAC4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)
InChIKeyITAZALHTZBIKDO-UHFFFAOYSA-N
MW445.90 g/mol
LogP5.66
Rot. Bonds6

About 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid

4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid (PubChem CID 10195059) has the molecular formula C26H20ClNO4 and a molecular weight of 445.90 g/mol. Its IUPAC name is 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid
PubChem CID10195059
Molecular FormulaC26H20ClNO4
Molecular Weight445.90 g/mol
Exact Mass445.11
IUPAC Name4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)
InChIKeyITAZALHTZBIKDO-UHFFFAOYSA-N
XLogP5.66
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid with MolForge

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Related Compounds

4-{2-[(2S)-2-[(3R)-3-[3-(4-chloro-2-methylphenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethyl}benzoic acid
CID 12137443
5-chloro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162649840
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-7-methyl-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145951938
3-(4-Chlorophenyl)-3-hydroxy-2-(4-methylbenzyl)isoindolin-1-one
CID 51349700
2-[(4-Acetylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
CID 51350115
4-[(6-Chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate
CID 44629616
US9540357, example 20
CID 124170667
US9540357, example 24
CID 124170670
US9540357, example 14
CID 124170671
US9540357, example 18
CID 124170673
US9540357, example 13
CID 124170698
US9540357, example 28
CID 124170735

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid (CID 10195059) is 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid is CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid?
The InChIKey is ITAZALHTZBIKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32).
What are the key properties of 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid?
4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid has a molecular weight of 445.90 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 10195059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).