ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate

C23H20N2O3 — CID 70334732

IUPACethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)c(C#N)c(C(C)=O)n1C
InChIInChI=1S/C23H20N2O3/c1-4-28-23(27)22-20(19(14-24)21(15(2)26)25(22)3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChIKeyKSFWIDIVZSISQH-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.61
Rot. Bonds5

About ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate

ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate (PubChem CID 70334732) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
PubChem CID70334732
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Nameethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)c(C#N)c(C(C)=O)n1C
InChIInChI=1S/C23H20N2O3/c1-4-28-23(27)22-20(19(14-24)21(15(2)26)25(22)3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChIKeyKSFWIDIVZSISQH-UHFFFAOYSA-N
XLogP4.61
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 4-cyano-1,5-dimethyl-3-[4-[4-(methylamino)phenyl]phenyl]pyrrole-2-carboxylate
CID 143040571
ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181
ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 69020505
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
CID 69020941
ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate
CID 143040422
ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
CID 86611445
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
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 ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate (CID 70334732) is ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)c(C#N)c(C(C)=O)n1C.
What is the InChIKey of ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate?
The InChIKey is KSFWIDIVZSISQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-4-28-23(27)22-20(19(14-24)21(15(2)26)25(22)3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate?
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 70334732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).