4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane

C21H20N2O2 — CID 143040667

IUPAC4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane
SMILESCC.Cn1cc(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIInChI=1S/C19H14N2O2.C2H6/c1-21-12-16(11-20)17(18(21)19(22)23)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-10,12H,1H3,(H,22,23);1-2H3
InChIKeyVEMBQRYDVDDQFR-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.96
Rot. Bonds3

About 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane

4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane (PubChem CID 143040667) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane
PubChem CID143040667
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane
SMILESCC.Cn1cc(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIInChI=1S/C19H14N2O2.C2H6/c1-21-12-16(11-20)17(18(21)19(22)23)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-10,12H,1H3,(H,22,23);1-2H3
InChIKeyVEMBQRYDVDDQFR-UHFFFAOYSA-N
XLogP4.96
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid
CID 143040606
3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 143040597
4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334414
4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol
CID 143040555
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
4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
CID 143040290
ethyl 4-cyano-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylate
CID 69020185
4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 143040599
4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid
CID 143040389
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69022704

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane?
The IUPAC name of 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane (CID 143040667) is 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane.
What is the SMILES notation for 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane?
The canonical SMILES for 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane is CC.Cn1cc(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O.
What is the InChIKey of 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane?
The InChIKey is VEMBQRYDVDDQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2.C2H6/c1-21-12-16(11-20)17(18(21)19(22)23)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-10,12H,1H3,(H,22,23);1-2H3.
What are the key properties of 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane?
4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane has a molecular weight of 332.40 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane is sourced from PubChem (CID 143040667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).