2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one

C25H22N2O3 — CID 4693509

IUPAC2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H22N2O3/c1-16-3-8-19(9-4-16)26-21-14-22(18-7-12-23-24(13-18)30-15-29-23)27(25(21)28)20-10-5-17(2)6-11-20/h3-14,22,26H,15H2,1-2H3
InChIKeyUXJQXTOCJSCBHR-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.12
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one

2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 4693509) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID4693509
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H22N2O3/c1-16-3-8-19(9-4-16)26-21-14-22(18-7-12-23-24(13-18)30-15-29-23)27(25(21)28)20-10-5-17(2)6-11-20/h3-14,22,26H,15H2,1-2H3
InChIKeyUXJQXTOCJSCBHR-UHFFFAOYSA-N
XLogP5.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 72715861
(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
CID 124503589
(2R)-4-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 124530066
2-(3-hydroxyphenyl)-4-(4-methylanilino)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 70965380
3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
4-anilino-2-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-2H-pyrrol-5-one
CID 73438685
2-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 6618167
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione
CID 102171790
(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one
CID 124503796
N-(1,3-benzodioxol-5-yl)-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4799354

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one (CID 4693509) is 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one is Cc1ccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is UXJQXTOCJSCBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16-3-8-19(9-4-16)26-21-14-22(18-7-12-23-24(13-18)30-15-29-23)27(25(21)28)20-10-5-17(2)6-11-20/h3-14,22,26H,15H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one?
2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 398.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4693509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).