1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one

C27H25NO4 — CID 50773833

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCCc1ccc(C2C(c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H25NO4/c1-3-18-6-11-21(12-7-18)25-24(20-9-4-17(2)5-10-20)26(29)27(30)28(25)15-19-8-13-22-23(14-19)32-16-31-22/h4-14,25,29H,3,15-16H2,1-2H3
InChIKeyJATFQUGZBZKTDT-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.34
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 50773833) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID50773833
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCCc1ccc(C2C(c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H25NO4/c1-3-18-6-11-21(12-7-18)25-24(20-9-4-17(2)5-10-20)26(29)27(30)28(25)15-19-8-13-22-23(14-19)32-16-31-22/h4-14,25,29H,3,15-16H2,1-2H3
InChIKeyJATFQUGZBZKTDT-UHFFFAOYSA-N
XLogP5.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073360
4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 50774213
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94073341
(2S)-2-(4-ethylphenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072919
(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072923
2-(4-ethylphenyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774151
(2S)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072901
(2S)-1-benzyl-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 51981990
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719691
1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 50774033
4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 50774191
(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 94072965

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one (CID 50773833) is 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one is CCc1ccc(C2C(c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is JATFQUGZBZKTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-3-18-6-11-21(12-7-18)25-24(20-9-4-17(2)5-10-20)26(29)27(30)28(25)15-19-8-13-22-23(14-19)32-16-31-22/h4-14,25,29H,3,15-16H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 427.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 50773833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).