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

C29H29NO6 — CID 108699806

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H29NO6/c1-34-22-11-7-10-21(17-22)27-26(23(31)14-12-19-8-5-4-6-9-19)28(32)29(33)30(27)18-20-13-15-24(35-2)25(16-20)36-3/h4-11,13,15-17,27,32H,12,14,18H2,1-3H3
InChIKeyQWDMMBWOJIAWNR-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.81
Rot. Bonds10

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

1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108699806) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108699806
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H29NO6/c1-34-22-11-7-10-21(17-22)27-26(23(31)14-12-19-8-5-4-6-9-19)28(32)29(33)30(27)18-20-13-15-24(35-2)25(16-20)36-3/h4-11,13,15-17,27,32H,12,14,18H2,1-3H3
InChIKeyQWDMMBWOJIAWNR-UHFFFAOYSA-N
XLogP4.81
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 5056727
1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 3599962
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108699734
(2R)-1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 981020
4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108590352
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594177
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 3485641
4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108713011
4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108590960
1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108636693
4-hydroxy-3-(3-phenylpropanoyl)-2-(3-prop-2-enoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108664760

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108699806) is 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is QWDMMBWOJIAWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-34-22-11-7-10-21(17-22)27-26(23(31)14-12-19-8-5-4-6-9-19)28(32)29(33)30(27)18-20-13-15-24(35-2)25(16-20)36-3/h4-11,13,15-17,27,32H,12,14,18H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 487.55 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108699806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).