2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid

C25H17NO4 — CID 2726040

IUPAC2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid
SMILESCc1cc(C)c2c(=O)c(-c3cc(C(=O)O)c4cc5ccccc5cc4n3)coc2c1
InChIInChI=1S/C25H17NO4/c1-13-7-14(2)23-22(8-13)30-12-19(24(23)27)21-11-18(25(28)29)17-9-15-5-3-4-6-16(15)10-20(17)26-21/h3-12H,1-2H3,(H,28,29)
InChIKeyCQOFVNUDNWPMGG-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.48
Rot. Bonds2

About 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid

2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid (PubChem CID 2726040) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid
PubChem CID2726040
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid
SMILESCc1cc(C)c2c(=O)c(-c3cc(C(=O)O)c4cc5ccccc5cc4n3)coc2c1
InChIInChI=1S/C25H17NO4/c1-13-7-14(2)23-22(8-13)30-12-19(24(23)27)21-11-18(25(28)29)17-9-15-5-3-4-6-16(15)10-20(17)26-21/h3-12H,1-2H3,(H,28,29)
InChIKeyCQOFVNUDNWPMGG-UHFFFAOYSA-N
XLogP5.48
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid?
The IUPAC name of 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid (CID 2726040) is 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid is Cc1cc(C)c2c(=O)c(-c3cc(C(=O)O)c4cc5ccccc5cc4n3)coc2c1.
What is the InChIKey of 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid?
The InChIKey is CQOFVNUDNWPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4/c1-13-7-14(2)23-22(8-13)30-12-19(24(23)27)21-11-18(25(28)29)17-9-15-5-3-4-6-16(15)10-20(17)26-21/h3-12H,1-2H3,(H,28,29).
What are the key properties of 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid?
2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-4-oxochromen-3-yl)benzo[g]quinoline-4-carboxylic acid is sourced from PubChem (CID 2726040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).