2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C24H16ClNO5 — CID 23060646

IUPAC2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C24H16ClNO5/c25-17-10-11-18-19(12-17)20(15-4-2-1-3-5-15)21(24(30)31)26(22(18)27)13-14-6-8-16(9-7-14)23(28)29/h1-12H,13H2,(H,28,29)(H,30,31)
InChIKeyDTXLARLYQWAPBA-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.77
Rot. Bonds5

About 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid

2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060646) has the molecular formula C24H16ClNO5 and a molecular weight of 433.85 g/mol. Its IUPAC name is 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060646
Molecular FormulaC24H16ClNO5
Molecular Weight433.85 g/mol
Exact Mass433.07
IUPAC Name2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C24H16ClNO5/c25-17-10-11-18-19(12-17)20(15-4-2-1-3-5-15)21(24(30)31)26(22(18)27)13-14-6-8-16(9-7-14)23(28)29/h1-12H,13H2,(H,28,29)(H,30,31)
InChIKeyDTXLARLYQWAPBA-UHFFFAOYSA-N
XLogP4.77
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060628
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
CID 69155574
methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
CID 69155964

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060646) is 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid is O=C(O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is DTXLARLYQWAPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO5/c25-17-10-11-18-19(12-17)20(15-4-2-1-3-5-15)21(24(30)31)26(22(18)27)13-14-6-8-16(9-7-14)23(28)29/h1-12H,13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 433.85 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).