4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one

C21H20N2O3 — CID 54683787

IUPAC4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one
SMILESCC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1cccc(C)c1
InChIInChI=1S/C21H20N2O3/c1-13-7-6-8-15(11-13)22-14(2)12-18(24)19-20(25)16-9-4-5-10-17(16)23(3)21(19)26/h4-12,22,25H,1-3H3
InChIKeyMJIURGQQKMHCOZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.75
Rot. Bonds4

About 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one

4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one (PubChem CID 54683787) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one
PubChem CID54683787
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one
SMILESCC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1cccc(C)c1
InChIInChI=1S/C21H20N2O3/c1-13-7-6-8-15(11-13)22-14(2)12-18(24)19-20(25)16-9-4-5-10-17(16)23(3)21(19)26/h4-12,22,25H,1-3H3
InChIKeyMJIURGQQKMHCOZ-UHFFFAOYSA-N
XLogP3.75
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]anthracene-9,10-dione
CID 54697123
2-hydroxy-4-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 54722153
2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 54704809
3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710535
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449
N-[3-[3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
CID 67345550
4-hydroxy-N-(3-methylphenyl)-2-oxo-1-pentylquinoline-3-carboxamide
CID 54678423
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
3-ethanehydrazonoyl-4-hydroxy-1-methylquinolin-2-one
CID 135454306
6-chloro-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54717880
methyl (Z)-3-(3-methylanilino)but-2-enoate
CID 129322620

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one?
The IUPAC name of 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one (CID 54683787) is 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one.
What is the SMILES notation for 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one?
The canonical SMILES for 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one is CC(=CC(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1cccc(C)c1.
What is the InChIKey of 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one?
The InChIKey is MJIURGQQKMHCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-7-6-8-15(11-13)22-14(2)12-18(24)19-20(25)16-9-4-5-10-17(16)23(3)21(19)26/h4-12,22,25H,1-3H3.
What are the key properties of 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one?
4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one has a molecular weight of 348.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-3-[3-(3-methylanilino)but-2-enoyl]quinolin-2-one is sourced from PubChem (CID 54683787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).