4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one

C31H26N2O4 — CID 54697106

IUPAC4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)CC(c2ccccc2O)N(c2ccccc2)c2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C31H26N2O4/c1-32-25-18-10-8-17-24(25)30(36)29(31(32)37)28(35)20-26(23-16-9-11-19-27(23)34)33(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-19,26,34,36H,20H2,1H3
InChIKeyWDUMCFQICQEOIA-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.10
Rot. Bonds7

About 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one

4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one (PubChem CID 54697106) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
PubChem CID54697106
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)CC(c2ccccc2O)N(c2ccccc2)c2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C31H26N2O4/c1-32-25-18-10-8-17-24(25)30(36)29(31(32)37)28(35)20-26(23-16-9-11-19-27(23)34)33(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-19,26,34,36H,20H2,1H3
InChIKeyWDUMCFQICQEOIA-UHFFFAOYSA-N
XLogP6.10
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747504
3-[(3S)-3-amino-3-(4-chlorophenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747502
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693968
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747486
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449
(2S)-2-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]propanoic acid
CID 54681675
3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693977
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163159733
3-[3-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
europium;4-hydroxy-1-methyl-3-[4-(N-phenylanilino)naphthalene-1-carbonyl]quinolin-2-one;dihydrate
CID 177066179
4-hydroxy-1-methyl-3-(3-morpholin-4-ylpropanoyl)quinolin-2-one
CID 163183627

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one?
The IUPAC name of 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one (CID 54697106) is 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)CC(c2ccccc2O)N(c2ccccc2)c2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one?
The InChIKey is WDUMCFQICQEOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-32-25-18-10-8-17-24(25)30(36)29(31(32)37)28(35)20-26(23-16-9-11-19-27(23)34)33(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-19,26,34,36H,20H2,1H3.
What are the key properties of 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one?
4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one has a molecular weight of 490.56 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one is sourced from PubChem (CID 54697106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).