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

C25H29NO7 — CID 3485641

IUPAC2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1OC
InChIInChI=1S/C25H29NO7/c1-31-20-11-9-18(16-21(20)32-2)23-22(19(28)10-8-17-6-4-3-5-7-17)24(29)25(30)26(23)12-14-33-15-13-27/h3-7,9,11,16,23,27,29H,8,10,12-15H2,1-2H3
InChIKeyOAWNRLPFWFTYPO-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.61
Rot. Bonds12

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

2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 3485641) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID3485641
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1OC
InChIInChI=1S/C25H29NO7/c1-31-20-11-9-18(16-21(20)32-2)23-22(19(28)10-8-17-6-4-3-5-7-17)24(29)25(30)26(23)12-14-33-15-13-27/h3-7,9,11,16,23,27,29H,8,10,12-15H2,1-2H3
InChIKeyOAWNRLPFWFTYPO-UHFFFAOYSA-N
XLogP2.61
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 3259346
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108699806
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702805
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
CID 108668132
4-hydroxy-1-(3-methoxypropyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108640302
1-butyl-4-hydroxy-2-[3-(2-hydroxyethoxy)phenyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108664847
1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108620563
(2R)-1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 981020
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-propanoyl-1-propyl-2H-pyrrol-5-one
CID 108703194
4-hydroxy-1-(3-methoxypropyl)-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619786

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 3485641) is 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is OAWNRLPFWFTYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO7/c1-31-20-11-9-18(16-21(20)32-2)23-22(19(28)10-8-17-6-4-3-5-7-17)24(29)25(30)26(23)12-14-33-15-13-27/h3-7,9,11,16,23,27,29H,8,10,12-15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 455.51 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3485641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).