4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid

C21H14N2O4 — CID 118725947

IUPAC4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
SMILESN#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(O)c1CC2
InChIInChI=1S/C21H14N2O4/c22-10-16-18(11-4-6-12(7-5-11)21(26)27)15-9-8-13-14(2-1-3-17(13)24)19(15)23-20(16)25/h1-7,24H,8-9H2,(H,23,25)(H,26,27)
InChIKeyUYJHHIPEOCYAED-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.08
Rot. Bonds2

About 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid

4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid (PubChem CID 118725947) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
PubChem CID118725947
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
SMILESN#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(O)c1CC2
InChIInChI=1S/C21H14N2O4/c22-10-16-18(11-4-6-12(7-5-11)21(26)27)15-9-8-13-14(2-1-3-17(13)24)19(15)23-20(16)25/h1-7,24H,8-9H2,(H,23,25)(H,26,27)
InChIKeyUYJHHIPEOCYAED-UHFFFAOYSA-N
XLogP3.08
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid (CID 118725947) is 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid is N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(O)c1CC2.
What is the InChIKey of 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The InChIKey is UYJHHIPEOCYAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c22-10-16-18(11-4-6-12(7-5-11)21(26)27)15-9-8-13-14(2-1-3-17(13)24)19(15)23-20(16)25/h1-7,24H,8-9H2,(H,23,25)(H,26,27).
What are the key properties of 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid has a molecular weight of 358.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 118725947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).