1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

C28H29NO5 — CID 50774092

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-18-5-8-21(9-6-18)26-25(20-10-12-22(32-2)13-11-20)27(30)28(31)29(26)16-15-19-7-14-23(33-3)24(17-19)34-4/h5-14,17,26,30H,15-16H2,1-4H3
InChIKeyCCPNSCVLYUOIGD-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.12
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 50774092) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID50774092
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-18-5-8-21(9-6-18)26-25(20-10-12-22(32-2)13-11-20)27(30)28(31)29(26)16-15-19-7-14-23(33-3)24(17-19)34-4/h5-14,17,26,30H,15-16H2,1-4H3
InChIKeyCCPNSCVLYUOIGD-UHFFFAOYSA-N
XLogP5.12
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
CID 50774303
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6142618
(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072923
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073499
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774227
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072858
(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073057
(2R)-2-(2-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073075
(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 94072869
4-(3,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856461
4-hydroxy-3-(4-methylphenyl)-2-phenyl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 50774152

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (CID 50774092) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is COc1ccc(C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is CCPNSCVLYUOIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-18-5-8-21(9-6-18)26-25(20-10-12-22(32-2)13-11-20)27(30)28(31)29(26)16-15-19-7-14-23(33-3)24(17-19)34-4/h5-14,17,26,30H,15-16H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 459.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 50774092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).