1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one

C22H21NO3 — CID 54711057

IUPAC1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one
SMILESCCCCn1c(=O)c(C(=O)C=Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C22H21NO3/c1-2-3-15-23-18-12-8-7-11-17(18)21(25)20(22(23)26)19(24)14-13-16-9-5-4-6-10-16/h4-14,25H,2-3,15H2,1H3
InChIKeyOOYJNKMCFMHFEC-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.40
Rot. Bonds6

About 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one

1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one (PubChem CID 54711057) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one.

Molecular Properties

Compound Name1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one
PubChem CID54711057
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one
SMILESCCCCn1c(=O)c(C(=O)C=Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C22H21NO3/c1-2-3-15-23-18-12-8-7-11-17(18)21(25)20(22(23)26)19(24)14-13-16-9-5-4-6-10-16/h4-14,25H,2-3,15H2,1H3
InChIKeyOOYJNKMCFMHFEC-UHFFFAOYSA-N
XLogP4.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815
1-ethyl-4-hydroxy-3-(3-naphthalen-2-ylprop-2-enoyl)quinolin-2-one
CID 54704797
1-butyl-4-hydroxy-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 54682638
3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one
CID 72545564
4-hydroxy-2-oxo-1-pentyl-N-(1-phenylethyl)quinoline-3-carboxamide
CID 54687736
1-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54708137
3-acetyl-4-hydroxy-1-propylquinolin-2-one
CID 54711259
1-butyl-3-chloro-4-hydroxyquinolin-2-one
CID 54705930
bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide
CID 54681513
1-butyl-4-hydroxy-N-(2-methoxyphenyl)-2-oxoquinoline-3-carboxamide
CID 54676325
1-butyl-N-(2,3-dimethylphenyl)-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54678835
4-hydroxy-N-(3-methylphenyl)-2-oxo-1-pentylquinoline-3-carboxamide
CID 54678423

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one?
The IUPAC name of 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one (CID 54711057) is 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one.
What is the SMILES notation for 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one?
The canonical SMILES for 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one is CCCCn1c(=O)c(C(=O)C=Cc2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one?
The InChIKey is OOYJNKMCFMHFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-3-15-23-18-12-8-7-11-17(18)21(25)20(22(23)26)19(24)14-13-16-9-5-4-6-10-16/h4-14,25H,2-3,15H2,1H3.
What are the key properties of 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one?
1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one has a molecular weight of 347.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one is sourced from PubChem (CID 54711057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).