ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate

C24H26FNO3 — CID 175442187

IUPACethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate
SMILESCCOC(=O)CCC1(C)C(=O)N(Cc2ccccc2)C(c2ccc(F)cc2)=C1C
InChIInChI=1S/C24H26FNO3/c1-4-29-21(27)14-15-24(3)17(2)22(19-10-12-20(25)13-11-19)26(23(24)28)16-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3
InChIKeyLYHQDTSSCVBPME-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.95
Rot. Bonds7

About ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate

ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate (PubChem CID 175442187) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate
PubChem CID175442187
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Nameethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate
SMILESCCOC(=O)CCC1(C)C(=O)N(Cc2ccccc2)C(c2ccc(F)cc2)=C1C
InChIInChI=1S/C24H26FNO3/c1-4-29-21(27)14-15-24(3)17(2)22(19-10-12-20(25)13-11-19)26(23(24)28)16-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3
InChIKeyLYHQDTSSCVBPME-UHFFFAOYSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate
CID 175442129
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate
CID 175442186
ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287686
ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate
CID 57332045
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
CID 121307585
ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 805490
3-amino-1-benzyl-6-(4-fluorophenyl)-3-methyl-4H-quinolin-2-one
CID 59983182
ethyl 3-benzyl-2-oxo-4-phenylimidazole-1-carboxylate
CID 10426272
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 29021418

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate (CID 175442187) is ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate is CCOC(=O)CCC1(C)C(=O)N(Cc2ccccc2)C(c2ccc(F)cc2)=C1C.
What is the InChIKey of ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate?
The InChIKey is LYHQDTSSCVBPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-4-29-21(27)14-15-24(3)17(2)22(19-10-12-20(25)13-11-19)26(23(24)28)16-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3.
What are the key properties of ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate?
ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate has a molecular weight of 395.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate is sourced from PubChem (CID 175442187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).