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

C22H17N3O3 — CID 143040599

IUPAC4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCCOc1ccc(C#N)cc1-c1ccc(-c2c(C#N)cn(C)c2C(=O)O)cc1
InChIInChI=1S/C22H17N3O3/c1-3-28-19-9-4-14(11-23)10-18(19)15-5-7-16(8-6-15)20-17(12-24)13-25(2)21(20)22(26)27/h4-10,13H,3H2,1-2H3,(H,26,27)
InChIKeyTYXFVVVPZXLDEH-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.20
Rot. Bonds5

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

4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 143040599) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID143040599
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCCOc1ccc(C#N)cc1-c1ccc(-c2c(C#N)cn(C)c2C(=O)O)cc1
InChIInChI=1S/C22H17N3O3/c1-3-28-19-9-4-14(11-23)10-18(19)15-5-7-16(8-6-15)20-17(12-24)13-25(2)21(20)22(26)27/h4-10,13H,3H2,1-2H3,(H,26,27)
InChIKeyTYXFVVVPZXLDEH-UHFFFAOYSA-N
XLogP4.20
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid with MolForge

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Related Compounds

ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684
4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane
CID 143040667
3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 143040597
4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
CID 143040445
3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 70334800
ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69022704
5-cyano-2-ethoxybenzoic acid
CID 51712745
ethyl 4-cyano-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylate
CID 69020185
ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 70950123
ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
CID 143040412
4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid
CID 143040606
ethyl 4-cyano-3-[4-(1H-indol-7-yl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020213

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid (CID 143040599) is 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid is CCOc1ccc(C#N)cc1-c1ccc(-c2c(C#N)cn(C)c2C(=O)O)cc1.
What is the InChIKey of 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is TYXFVVVPZXLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-3-28-19-9-4-14(11-23)10-18(19)15-5-7-16(8-6-15)20-17(12-24)13-25(2)21(20)22(26)27/h4-10,13H,3H2,1-2H3,(H,26,27).
What are the key properties of 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 371.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 143040599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).