3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one

C22H21NO5 — CID 72545564

IUPAC3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one
SMILESCCn1c(=O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c2ccccc21
InChIInChI=1S/C22H21NO5/c1-4-23-16-8-6-5-7-15(16)21(25)20(22(23)26)17(24)11-9-14-10-12-18(27-2)19(13-14)28-3/h5-13,25H,4H2,1-3H3/b11-9+
InChIKeyIDRPQOZYTBQBCY-PKNBQFBNSA-N
MW379.41 g/mol
LogP3.64
Rot. Bonds6

About 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one

3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one (PubChem CID 72545564) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one
PubChem CID72545564
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one
SMILESCCn1c(=O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c2ccccc21
InChIInChI=1S/C22H21NO5/c1-4-23-16-8-6-5-7-15(16)21(25)20(22(23)26)17(24)11-9-14-10-12-18(27-2)19(13-14)28-3/h5-13,25H,4H2,1-3H3/b11-9+
InChIKeyIDRPQOZYTBQBCY-PKNBQFBNSA-N
XLogP3.64
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-hydroxy-3-(3-naphthalen-2-ylprop-2-enoyl)quinolin-2-one
CID 54704797
1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one
CID 54711057
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
CID 58442655
methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 34062538
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 10816288
1-ethyl-4-hydroxy-N-(3-methoxyphenyl)-2-oxoquinoline-3-carboxamide
CID 54679068
4-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-1-propylquinoline-3-carboxamide
CID 136825000
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54706880
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
CID 71490478
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one?
The IUPAC name of 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one (CID 72545564) is 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one?
The canonical SMILES for 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one is CCn1c(=O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c2ccccc21.
What is the InChIKey of 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one?
The InChIKey is IDRPQOZYTBQBCY-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H21NO5/c1-4-23-16-8-6-5-7-15(16)21(25)20(22(23)26)17(24)11-9-14-10-12-18(27-2)19(13-14)28-3/h5-13,25H,4H2,1-3H3/b11-9+.
What are the key properties of 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one?
3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one has a molecular weight of 379.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-ethyl-4-hydroxyquinolin-2-one is sourced from PubChem (CID 72545564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).