ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate

C21H18N2O2 — CID 126601198

IUPACethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(C)cc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C21H18N2O2/c1-3-25-21(24)20-18(16-10-6-15(13-22)7-11-16)12-19(23-20)17-8-4-14(2)5-9-17/h4-12,23H,3H2,1-2H3
InChIKeyGQUVRNLUXAKGEL-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.71
Rot. Bonds4

About ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate

ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 126601198) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
PubChem CID126601198
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Nameethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(C)cc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C21H18N2O2/c1-3-25-21(24)20-18(16-10-6-15(13-22)7-11-16)12-19(23-20)17-8-4-14(2)5-9-17/h4-12,23H,3H2,1-2H3
InChIKeyGQUVRNLUXAKGEL-UHFFFAOYSA-N
XLogP4.71
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 102235864
ethyl 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-5-phenyl-1H-pyrrole-2-carboxylate
CID 164666178
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
ethyl 5-(2-fluorophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 141297667
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile
CID 142849831
ethyl 4-cyano-6-oxo-1H-pyridine-2-carboxylate
CID 131028797

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate (CID 126601198) is ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2ccc(C)cc2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is GQUVRNLUXAKGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-3-25-21(24)20-18(16-10-6-15(13-22)7-11-16)12-19(23-20)17-8-4-14(2)5-9-17/h4-12,23H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate?
ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 126601198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).