4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane

C24H24N2O3 — CID 143040288

IUPAC4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane
SMILESCC.Cc1c(C#N)c(-c2ccc(C(=O)Cc3ccccc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C22H18N2O3.C2H6/c1-14-18(13-23)20(21(22(26)27)24(14)2)17-10-8-16(9-11-17)19(25)12-15-6-4-3-5-7-15;1-2/h3-11H,12H2,1-2H3,(H,26,27);1-2H3
InChIKeyPULFXFXZYZPVDH-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.02
Rot. Bonds5

About 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane

4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane (PubChem CID 143040288) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane
PubChem CID143040288
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane
SMILESCC.Cc1c(C#N)c(-c2ccc(C(=O)Cc3ccccc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C22H18N2O3.C2H6/c1-14-18(13-23)20(21(22(26)27)24(14)2)17-10-8-16(9-11-17)19(25)12-15-6-4-3-5-7-15;1-2/h3-11H,12H2,1-2H3,(H,26,27);1-2H3
InChIKeyPULFXFXZYZPVDH-UHFFFAOYSA-N
XLogP5.02
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid
CID 143040639
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid
CID 143040561
4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
CID 70334798
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 69056036
4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
CID 70334453
ethyl 4-cyano-1,5-dimethyl-3-[4-[4-(methylamino)phenyl]phenyl]pyrrole-2-carboxylate
CID 143040571
ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 69020505
ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
CID 86611445
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 3-[4-(3-amino-2-pyridinyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylate
CID 143040378

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane?
The IUPAC name of 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane (CID 143040288) is 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane.
What is the SMILES notation for 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane?
The canonical SMILES for 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane is CC.Cc1c(C#N)c(-c2ccc(C(=O)Cc3ccccc3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane?
The InChIKey is PULFXFXZYZPVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3.C2H6/c1-14-18(13-23)20(21(22(26)27)24(14)2)17-10-8-16(9-11-17)19(25)12-15-6-4-3-5-7-15;1-2/h3-11H,12H2,1-2H3,(H,26,27);1-2H3.
What are the key properties of 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane?
4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane has a molecular weight of 388.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane is sourced from PubChem (CID 143040288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).