3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid

C20H25NO5 — CID 53213796

IUPAC3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid
SMILESCCOC(=O)c1c(C)c(CCC(=O)O)c(C)n1Cc1cccc(OC)c1
InChIInChI=1S/C20H25NO5/c1-5-26-20(24)19-13(2)17(9-10-18(22)23)14(3)21(19)12-15-7-6-8-16(11-15)25-4/h6-8,11H,5,9-10,12H2,1-4H3,(H,22,23)
InChIKeyBGMPLPWOGZFBGZ-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.36
Rot. Bonds8

About 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid

3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid (PubChem CID 53213796) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid
PubChem CID53213796
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid
SMILESCCOC(=O)c1c(C)c(CCC(=O)O)c(C)n1Cc1cccc(OC)c1
InChIInChI=1S/C20H25NO5/c1-5-26-20(24)19-13(2)17(9-10-18(22)23)14(3)21(19)12-15-7-6-8-16(11-15)25-4/h6-8,11H,5,9-10,12H2,1-4H3,(H,22,23)
InChIKeyBGMPLPWOGZFBGZ-UHFFFAOYSA-N
XLogP3.36
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid
CID 11221058
N-(3,4-dimethoxyphenyl)-4-ethyl-1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide
CID 42810317
5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
CID 82017904
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid
CID 95466644
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate
CID 22676836
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
diethyl 2-[(3-methoxyphenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate
CID 138980444
2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
CID 10119223

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid (CID 53213796) is 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid is CCOC(=O)c1c(C)c(CCC(=O)O)c(C)n1Cc1cccc(OC)c1.
What is the InChIKey of 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid?
The InChIKey is BGMPLPWOGZFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-5-26-20(24)19-13(2)17(9-10-18(22)23)14(3)21(19)12-15-7-6-8-16(11-15)25-4/h6-8,11H,5,9-10,12H2,1-4H3,(H,22,23).
What are the key properties of 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid?
3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid has a molecular weight of 359.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 53213796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).