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

C26H23NO4 — CID 94073360

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
SMILESCCc1ccc([C@@H]2C(c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H23NO4/c1-2-17-8-11-20(12-9-17)24-23(19-6-4-3-5-7-19)25(28)26(29)27(24)15-18-10-13-21-22(14-18)31-16-30-21/h3-14,24,28H,2,15-16H2,1H3/t24-/m1/s1
InChIKeyPGGAWBRYZMROQX-XMMPIXPASA-N
MW413.47 g/mol
LogP5.03
Rot. Bonds5

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

(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one (PubChem CID 94073360) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
PubChem CID94073360
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
SMILESCCc1ccc([C@@H]2C(c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H23NO4/c1-2-17-8-11-20(12-9-17)24-23(19-6-4-3-5-7-19)25(28)26(29)27(24)15-18-10-13-21-22(14-18)31-16-30-21/h3-14,24,28H,2,15-16H2,1H3/t24-/m1/s1
InChIKeyPGGAWBRYZMROQX-XMMPIXPASA-N
XLogP5.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50773833
(2S)-1-benzyl-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 51981990
4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 50774213
(2S)-2-(4-ethylphenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072919
1-[(4-chlorophenyl)methyl]-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 50773881
2-(4-ethylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50774223
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94073341
1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 50774033
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719691
(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 95052455
methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017722
2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 50774168

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one (CID 94073360) is (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one is CCc1ccc([C@@H]2C(c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one?
The InChIKey is PGGAWBRYZMROQX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23NO4/c1-2-17-8-11-20(12-9-17)24-23(19-6-4-3-5-7-19)25(28)26(29)27(24)15-18-10-13-21-22(14-18)31-16-30-21/h3-14,24,28H,2,15-16H2,1H3/t24-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one?
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one has a molecular weight of 413.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 94073360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).