4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid

C28H23N3O4 — CID 53493994

IUPAC4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
SMILESCOc1cccc(Nc2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C28H23N3O4/c1-35-22-7-3-6-21(15-22)30-25-16-24(31-23-12-13-29-27(32)26(23)25)20-5-2-4-19(14-20)17-8-10-18(11-9-17)28(33)34/h2-11,14-16H,12-13H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyCCHBMYVOWFLKLD-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.15
Rot. Bonds6

About 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid

4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid (PubChem CID 53493994) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
PubChem CID53493994
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
SMILESCOc1cccc(Nc2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C28H23N3O4/c1-35-22-7-3-6-21(15-22)30-25-16-24(31-23-12-13-29-27(32)26(23)25)20-5-2-4-19(14-20)17-8-10-18(11-9-17)28(33)34/h2-11,14-16H,12-13H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyCCHBMYVOWFLKLD-UHFFFAOYSA-N
XLogP5.15
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid (CID 53493994) is 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid is COc1cccc(Nc2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)nc3c2C(=O)NCC3)c1.
What is the InChIKey of 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?
The InChIKey is CCHBMYVOWFLKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-35-22-7-3-6-21(15-22)30-25-16-24(31-23-12-13-29-27(32)26(23)25)20-5-2-4-19(14-20)17-8-10-18(11-9-17)28(33)34/h2-11,14-16H,12-13H2,1H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?
4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid has a molecular weight of 465.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 53493994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).