4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid

C20H22N2O3 — CID 70334423

IUPAC4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(OC3CCCC3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C20H22N2O3/c1-3-17-16(12-21)18(19(20(23)24)22(17)2)13-8-10-15(11-9-13)25-14-6-4-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24)
InChIKeySQLZHOIPHAYTTI-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.15
Rot. Bonds5

About 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid

4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 70334423) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid
PubChem CID70334423
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(OC3CCCC3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C20H22N2O3/c1-3-17-16(12-21)18(19(20(23)24)22(17)2)13-8-10-15(11-9-13)25-14-6-4-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24)
InChIKeySQLZHOIPHAYTTI-UHFFFAOYSA-N
XLogP4.15
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid (CID 70334423) is 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(OC3CCCC3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is SQLZHOIPHAYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-17-16(12-21)18(19(20(23)24)22(17)2)13-8-10-15(11-9-13)25-14-6-4-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid?
4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 70334423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).