1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C28H27NO5 — CID 3599962

IUPAC1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C28H27NO5/c1-33-21-14-15-22(24(17-21)34-2)26-25(23(30)16-13-19-9-5-3-6-10-19)27(31)28(32)29(26)18-20-11-7-4-8-12-20/h3-12,14-15,17,26,31H,13,16,18H2,1-2H3
InChIKeyBTFOUAJAGHGNLH-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.80
Rot. Bonds9

About 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 3599962) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID3599962
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C28H27NO5/c1-33-21-14-15-22(24(17-21)34-2)26-25(23(30)16-13-19-9-5-3-6-10-19)27(31)28(32)29(26)18-20-11-7-4-8-12-20/h3-12,14-15,17,26,31H,13,16,18H2,1-2H3
InChIKeyBTFOUAJAGHGNLH-UHFFFAOYSA-N
XLogP4.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 5143683
1-benzyl-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 5056727
(2R)-1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 981020
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108699806
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594177
4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108590352
4-hydroxy-2-(2-methoxyphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108578572
2-(4-ethoxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108693061
(4Z)-1-benzyl-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5290910
2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 786135
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108713011

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 3599962) is 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1.
What is the InChIKey of 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is BTFOUAJAGHGNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-33-21-14-15-22(24(17-21)34-2)26-25(23(30)16-13-19-9-5-3-6-10-19)27(31)28(32)29(26)18-20-11-7-4-8-12-20/h3-12,14-15,17,26,31H,13,16,18H2,1-2H3.
What are the key properties of 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 457.53 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3599962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).