(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one

C27H27NO4 — CID 94072965

IUPAC(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCCc1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C27H27NO4/c1-4-18-8-10-21(11-9-18)25-24(20-12-14-22(31-2)15-13-20)26(29)27(30)28(25)17-19-6-5-7-23(16-19)32-3/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyOQYQGGOIYJGODV-VWLOTQADSA-N
MW429.52 g/mol
LogP5.32
Rot. Bonds7

About (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one

(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 94072965) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
PubChem CID94072965
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCCc1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C27H27NO4/c1-4-18-8-10-21(11-9-18)25-24(20-12-14-22(31-2)15-13-20)26(29)27(30)28(25)17-19-6-5-7-23(16-19)32-3/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyOQYQGGOIYJGODV-VWLOTQADSA-N
XLogP5.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 50774168
2-(4-ethylphenyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774151
(2S)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072929
(2S)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 94072943
(2R)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 94072942
(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-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50774223
(2R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2,3-diphenyl-2H-pyrrol-5-one
CID 94072924
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072938
(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072850
(2R)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 51982056
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 51982049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one (CID 94072965) is (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one is CCc1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccc(OC)c2)cc1.
What is the InChIKey of (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is OQYQGGOIYJGODV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27NO4/c1-4-18-8-10-21(11-9-18)25-24(20-12-14-22(31-2)15-13-20)26(29)27(30)28(25)17-19-6-5-7-23(16-19)32-3/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 429.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 94072965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).