4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid

C21H18N2O3 — CID 70334453

IUPAC4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C21H18N2O3/c1-3-18-17(13-22)19(20(21(24)25)23(18)2)14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,24,25)
InChIKeyRJXITYBXUVZKAG-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.62
Rot. Bonds5

About 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid

4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 70334453) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID70334453
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C21H18N2O3/c1-3-18-17(13-22)19(20(21(24)25)23(18)2)14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,24,25)
InChIKeyRJXITYBXUVZKAG-UHFFFAOYSA-N
XLogP4.62
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334420
4-cyano-5-ethyl-3-[4-(2-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334769
4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid
CID 70334423
4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid
CID 70335283
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020085
4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70335310
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid
CID 69053965
4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 69056036
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
ethyl 4-cyano-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylate
CID 69020185

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid (CID 70334453) is 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is RJXITYBXUVZKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-3-18-17(13-22)19(20(21(24)25)23(18)2)14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,24,25).
What are the key properties of 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid?
4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 70334453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).