4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid

C18H21NO4 — CID 3245731

IUPAC4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)O)c1C
InChIInChI=1S/C18H21NO4/c1-3-23-18(22)15-12-16(14-8-5-4-6-9-14)19(13(15)2)11-7-10-17(20)21/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,20,21)
InChIKeyWMRNFMBTPIPBCF-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.51
Rot. Bonds7

About 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid

4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid (PubChem CID 3245731) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid
PubChem CID3245731
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)O)c1C
InChIInChI=1S/C18H21NO4/c1-3-23-18(22)15-12-16(14-8-5-4-6-9-14)19(13(15)2)11-7-10-17(20)21/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,20,21)
InChIKeyWMRNFMBTPIPBCF-UHFFFAOYSA-N
XLogP3.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
CID 659752
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
CID 768641
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 801678
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
1,2-Dimethylindole-3-carboxylic acid
CID 2761032
2-(2,5-Dimethylpyrrol-1-yl)benzoic acid
CID 292956

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid?
The IUPAC name of 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid (CID 3245731) is 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid is CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)O)c1C.
What is the InChIKey of 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid?
The InChIKey is WMRNFMBTPIPBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-23-18(22)15-12-16(14-8-5-4-6-9-14)19(13(15)2)11-7-10-17(20)21/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid?
4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)butanoic acid is sourced from PubChem (CID 3245731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).