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

C25H20FNO4 — CID 94073341

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C25H20FNO4/c1-15-6-9-17(10-7-15)22-23(18-4-2-3-5-19(18)26)27(25(29)24(22)28)13-16-8-11-20-21(12-16)31-14-30-20/h2-12,23,28H,13-14H2,1H3/t23-/m0/s1
InChIKeyXKOUCDIQSCDKTG-QHCPKHFHSA-N
MW417.44 g/mol
LogP4.92
Rot. Bonds4

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

(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 94073341) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID94073341
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C25H20FNO4/c1-15-6-9-17(10-7-15)22-23(18-4-2-3-5-19(18)26)27(25(29)24(22)28)13-16-8-11-20-21(12-16)31-14-30-20/h2-12,23,28H,13-14H2,1H3/t23-/m0/s1
InChIKeyXKOUCDIQSCDKTG-QHCPKHFHSA-N
XLogP4.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072902
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50773833
1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 50774033
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-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073360
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 51982049
3-(4-chlorophenyl)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 50743717
(2R)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94071792
2-(2-fluorophenyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50743760
(2S)-2-(2-bromophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982037
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143912
(2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one
CID 94073154

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one (CID 94073341) is (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one is Cc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is XKOUCDIQSCDKTG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20FNO4/c1-15-6-9-17(10-7-15)22-23(18-4-2-3-5-19(18)26)27(25(29)24(22)28)13-16-8-11-20-21(12-16)31-14-30-20/h2-12,23,28H,13-14H2,1H3/t23-/m0/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 417.44 g/mol, XLogP of 4.92, 4 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-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 94073341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).