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

C28H23N3O5 — CID 53494798

IUPAC4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
SMILESCOc1cccc(Nc2cc(-c3cccc(-c4cc(C(=O)O)ccc4O)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C28H23N3O5/c1-36-20-7-3-6-19(14-20)30-24-15-23(31-22-10-11-29-27(33)26(22)24)17-5-2-4-16(12-17)21-13-18(28(34)35)8-9-25(21)32/h2-9,12-15,32H,10-11H2,1H3,(H,29,33)(H,30,31)(H,34,35)
InChIKeyDKWORXHMSDSBBN-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.86
Rot. Bonds6

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

4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid (PubChem CID 53494798) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
PubChem CID53494798
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
SMILESCOc1cccc(Nc2cc(-c3cccc(-c4cc(C(=O)O)ccc4O)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C28H23N3O5/c1-36-20-7-3-6-19(14-20)30-24-15-23(31-22-10-11-29-27(33)26(22)24)17-5-2-4-16(12-17)21-13-18(28(34)35)8-9-25(21)32/h2-9,12-15,32H,10-11H2,1H3,(H,29,33)(H,30,31)(H,34,35)
InChIKeyDKWORXHMSDSBBN-UHFFFAOYSA-N
XLogP4.86
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid (CID 53494798) is 4-hydroxy-3-[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-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid is COc1cccc(Nc2cc(-c3cccc(-c4cc(C(=O)O)ccc4O)c3)nc3c2C(=O)NCC3)c1.
What is the InChIKey of 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?
The InChIKey is DKWORXHMSDSBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-36-20-7-3-6-19(14-20)30-24-15-23(31-22-10-11-29-27(33)26(22)24)17-5-2-4-16(12-17)21-13-18(28(34)35)8-9-25(21)32/h2-9,12-15,32H,10-11H2,1H3,(H,29,33)(H,30,31)(H,34,35).
What are the key properties of 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?
4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid has a molecular weight of 481.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 53494798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).