4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid

C27H23NO5 — CID 175436153

IUPAC4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(-c2c(-c3ccc(C(=O)O)cc3)[nH]c(=O)c3ccccc23)c1CC
InChIInChI=1S/C27H23NO5/c1-3-17-18(4-2)22(27(32)33)14-13-20(17)23-19-7-5-6-8-21(19)25(29)28-24(23)15-9-11-16(12-10-15)26(30)31/h5-14H,3-4H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyDGFBISCYQNUTCM-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.38
Rot. Bonds6

About 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid

4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid (PubChem CID 175436153) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid
PubChem CID175436153
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(-c2c(-c3ccc(C(=O)O)cc3)[nH]c(=O)c3ccccc23)c1CC
InChIInChI=1S/C27H23NO5/c1-3-17-18(4-2)22(27(32)33)14-13-20(17)23-19-7-5-6-8-21(19)25(29)28-24(23)15-9-11-16(12-10-15)26(30)31/h5-14H,3-4H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyDGFBISCYQNUTCM-UHFFFAOYSA-N
XLogP5.38
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
4-[2-(4-Fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid
CID 138105966
3-carbamoyl-5-[3-(3-methylphenyl)phenyl]benzoic Acid
CID 10687946
3-[3-(4-Tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid
CID 10690749
3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic Acid
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CID 10835443

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid?
The IUPAC name of 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid (CID 175436153) is 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid is CCc1c(C(=O)O)ccc(-c2c(-c3ccc(C(=O)O)cc3)[nH]c(=O)c3ccccc23)c1CC.
What is the InChIKey of 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid?
The InChIKey is DGFBISCYQNUTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-3-17-18(4-2)22(27(32)33)14-13-20(17)23-19-7-5-6-8-21(19)25(29)28-24(23)15-9-11-16(12-10-15)26(30)31/h5-14H,3-4H2,1-2H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid?
4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid has a molecular weight of 441.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenyl)-1-oxo-2H-isoquinolin-4-yl]-2,3-diethylbenzoic acid is sourced from PubChem (CID 175436153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).