2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid

C20H22FNO5 — CID 70482371

IUPAC2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid
SMILESCCOC(=O)c1c(C)c(C(=O)c2ccc(F)cc2)n(C)c1C(CC)C(=O)O
InChIInChI=1S/C20H22FNO5/c1-5-14(19(24)25)17-15(20(26)27-6-2)11(3)16(22(17)4)18(23)12-7-9-13(21)10-8-12/h7-10,14H,5-6H2,1-4H3,(H,24,25)
InChIKeyVOROATIBFPFMSC-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.46
Rot. Bonds7

About 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid

2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid (PubChem CID 70482371) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid
PubChem CID70482371
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid
SMILESCCOC(=O)c1c(C)c(C(=O)c2ccc(F)cc2)n(C)c1C(CC)C(=O)O
InChIInChI=1S/C20H22FNO5/c1-5-14(19(24)25)17-15(20(26)27-6-2)11(3)16(22(17)4)18(23)12-7-9-13(21)10-8-12/h7-10,14H,5-6H2,1-4H3,(H,24,25)
InChIKeyVOROATIBFPFMSC-UHFFFAOYSA-N
XLogP3.46
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 67639817
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 5-(4-fluorobenzoyl)-6-methylindolizine-7-carboxylate
CID 72701725
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate
CID 134836840
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 13341685
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate
CID 11357281

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid?
The IUPAC name of 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid (CID 70482371) is 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid.
What is the SMILES notation for 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid?
The canonical SMILES for 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid is CCOC(=O)c1c(C)c(C(=O)c2ccc(F)cc2)n(C)c1C(CC)C(=O)O.
What is the InChIKey of 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid?
The InChIKey is VOROATIBFPFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-5-14(19(24)25)17-15(20(26)27-6-2)11(3)16(22(17)4)18(23)12-7-9-13(21)10-8-12/h7-10,14H,5-6H2,1-4H3,(H,24,25).
What are the key properties of 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid?
2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid has a molecular weight of 375.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid is sourced from PubChem (CID 70482371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).