4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid

C22H17N3O2 — CID 11291212

IUPAC4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(-c3ccccc3C#N)cc2)c(C(=O)O)n1C
InChIInChI=1S/C22H17N3O2/c1-3-19-18(13-24)20(21(22(26)27)25(19)2)15-10-8-14(9-11-15)17-7-5-4-6-16(17)12-23/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyFTBDCNMILMQXBY-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.36
Rot. Bonds4

About 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid

4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 11291212) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid
PubChem CID11291212
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(-c3ccccc3C#N)cc2)c(C(=O)O)n1C
InChIInChI=1S/C22H17N3O2/c1-3-19-18(13-24)20(21(22(26)27)25(19)2)15-10-8-14(9-11-15)17-7-5-4-6-16(17)12-23/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyFTBDCNMILMQXBY-UHFFFAOYSA-N
XLogP4.36
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.36
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-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid (CID 11291212) is 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(-c3ccccc3C#N)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is FTBDCNMILMQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-3-19-18(13-24)20(21(22(26)27)25(19)2)15-10-8-14(9-11-15)17-7-5-4-6-16(17)12-23/h4-11H,3H2,1-2H3,(H,26,27).
What are the key properties of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid?
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 11291212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).