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

C22H16N2O4 — CID 118725978

IUPAC4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
SMILESCOc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16N2O4/c1-28-18-4-2-3-15-14(18)9-10-16-19(17(11-23)21(25)24-20(15)16)12-5-7-13(8-6-12)22(26)27/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27)
InChIKeyIPLSDAAMDQSJPJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.39
Rot. Bonds3

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

4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid (PubChem CID 118725978) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
PubChem CID118725978
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
SMILESCOc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16N2O4/c1-28-18-4-2-3-15-14(18)9-10-16-19(17(11-23)21(25)24-20(15)16)12-5-7-13(8-6-12)22(26)27/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27)
InChIKeyIPLSDAAMDQSJPJ-UHFFFAOYSA-N
XLogP3.39
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid (CID 118725978) is 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid is COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The InChIKey is IPLSDAAMDQSJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-28-18-4-2-3-15-14(18)9-10-16-19(17(11-23)21(25)24-20(15)16)12-5-7-13(8-6-12)22(26)27/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 118725978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).