2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid

C29H27NO5 — CID 20806694

IUPAC2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(C)cc2)n(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C29H27NO5/c1-5-35-29(33)25-19(3)30(24-9-7-6-8-23(24)28(31)32)27(21-12-10-18(2)11-13-21)26(25)20-14-16-22(34-4)17-15-20/h6-17H,5H2,1-4H3,(H,31,32)
InChIKeyUVTBNYIIGRVPSS-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.31
Rot. Bonds7

About 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid

2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid (PubChem CID 20806694) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid
PubChem CID20806694
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(C)cc2)n(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C29H27NO5/c1-5-35-29(33)25-19(3)30(24-9-7-6-8-23(24)28(31)32)27(21-12-10-18(2)11-13-21)26(25)20-14-16-22(34-4)17-15-20/h6-17H,5H2,1-4H3,(H,31,32)
InChIKeyUVTBNYIIGRVPSS-UHFFFAOYSA-N
XLogP6.31
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
2-(4-methoxyphenyl)-1-(2-methyl-1-pentyl-1H-indol-3-yl)ethanone
CID 44397671
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic Acid
CID 11450564
3-[1-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708056
1-(4-ethoxyphenyl)-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 742160
5-Methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylic acid
CID 916259
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid (CID 20806694) is 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid is CCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(C)cc2)n(-c2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is UVTBNYIIGRVPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-5-35-29(33)25-19(3)30(24-9-7-6-8-23(24)28(31)32)27(21-12-10-18(2)11-13-21)26(25)20-14-16-22(34-4)17-15-20/h6-17H,5H2,1-4H3,(H,31,32).
What are the key properties of 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid?
2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 469.54 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxycarbonyl-4-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 20806694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).