methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate

C28H27NO6 — CID 50774303

IUPACmethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27NO6/c1-33-22-14-9-18(17-23(22)34-2)15-16-29-25(20-10-12-21(13-11-20)28(32)35-3)24(26(30)27(29)31)19-7-5-4-6-8-19/h4-14,17,25,30H,15-16H2,1-3H3
InChIKeyWNQLPUXASFBJIC-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.59
Rot. Bonds8

About methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate

methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate (PubChem CID 50774303) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
PubChem CID50774303
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Namemethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27NO6/c1-33-22-14-9-18(17-23(22)34-2)15-16-29-25(20-10-12-21(13-11-20)28(32)35-3)24(26(30)27(29)31)19-7-5-4-6-8-19/h4-14,17,25,30H,15-16H2,1-3H3
InChIKeyWNQLPUXASFBJIC-UHFFFAOYSA-N
XLogP4.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073057
methyl 4-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1153380
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774092
(2R)-2-(2-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073075
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
CID 94073138
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073499
methyl 4-[(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 94073146
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 3145976
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752921

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate (CID 50774303) is methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate?
The InChIKey is WNQLPUXASFBJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-33-22-14-9-18(17-23(22)34-2)15-16-29-25(20-10-12-21(13-11-20)28(32)35-3)24(26(30)27(29)31)19-7-5-4-6-8-19/h4-14,17,25,30H,15-16H2,1-3H3.
What are the key properties of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate?
methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate has a molecular weight of 473.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 50774303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).