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

C25H28ClNO5 — CID 43860006

IUPAC2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H28ClNO5/c1-15(2)13-19(28)22-23(17-6-8-18(26)9-7-17)27(25(30)24(22)29)12-11-16-5-10-20(31-3)21(14-16)32-4/h5-10,14-15,23,29H,11-13H2,1-4H3
InChIKeyNXLJXGUDUWUIDQ-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.91
Rot. Bonds9

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

2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 43860006) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID43860006
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H28ClNO5/c1-15(2)13-19(28)22-23(17-6-8-18(26)9-7-17)27(25(30)24(22)29)12-11-16-5-10-20(31-3)21(14-16)32-4/h5-10,14-15,23,29H,11-13H2,1-4H3
InChIKeyNXLJXGUDUWUIDQ-UHFFFAOYSA-N
XLogP4.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859884
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 3145976
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599242
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085
(2R)-3-(cyclopropanecarbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 27371072
1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108696622
2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859993
4-hydroxy-1-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612096
2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4244716

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 43860006) is 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)CC(C)C)C2c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is NXLJXGUDUWUIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-15(2)13-19(28)22-23(17-6-8-18(26)9-7-17)27(25(30)24(22)29)12-11-16-5-10-20(31-3)21(14-16)32-4/h5-10,14-15,23,29H,11-13H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 457.95 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 43860006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).