1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C30H31NO5 — CID 108703994

IUPAC1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C)c(C)c2)ccc1OC
InChIInChI=1S/C30H31NO5/c1-5-36-26-18-22(13-16-25(26)35-4)28-27(24(32)15-12-21-9-7-6-8-10-21)29(33)30(34)31(28)23-14-11-19(2)20(3)17-23/h6-11,13-14,16-18,28,33H,5,12,15H2,1-4H3
InChIKeyQBWLJOYIYVQUFS-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.81
Rot. Bonds9

About 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108703994) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108703994
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C)c(C)c2)ccc1OC
InChIInChI=1S/C30H31NO5/c1-5-36-26-18-22(13-16-25(26)35-4)28-27(24(32)15-12-21-9-7-6-8-10-21)29(33)30(34)31(28)23-14-11-19(2)20(3)17-23/h6-11,13-14,16-18,28,33H,5,12,15H2,1-4H3
InChIKeyQBWLJOYIYVQUFS-UHFFFAOYSA-N
XLogP5.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
1-(2,5-difluorophenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108704864
4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
CID 108668132
2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108710457
1-(3-chlorophenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108704325
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108703893
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108575948
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577544
1-(4-ethoxyphenyl)-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108606670
1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108704151
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108715969

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108703994) is 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C)c(C)c2)ccc1OC.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is QBWLJOYIYVQUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-5-36-26-18-22(13-16-25(26)35-4)28-27(24(32)15-12-21-9-7-6-8-10-21)29(33)30(34)31(28)23-14-11-19(2)20(3)17-23/h6-11,13-14,16-18,28,33H,5,12,15H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 485.58 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108703994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).