ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate

C23H19N3O2 — CID 70950123

IUPACethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3CC#N)cc2)c(C#N)cn1C
InChIInChI=1S/C23H19N3O2/c1-3-28-23(27)22-21(19(14-25)15-26(22)2)18-10-8-17(9-11-18)20-7-5-4-6-16(20)12-13-24/h4-11,15H,3,12H2,1-2H3
InChIKeySXOONQGZOAURPK-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.47
Rot. Bonds5

About ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate

ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 70950123) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID70950123
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Nameethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3CC#N)cc2)c(C#N)cn1C
InChIInChI=1S/C23H19N3O2/c1-3-28-23(27)22-21(19(14-25)15-26(22)2)18-10-8-17(9-11-18)20-7-5-4-6-16(20)12-13-24/h4-11,15H,3,12H2,1-2H3
InChIKeySXOONQGZOAURPK-UHFFFAOYSA-N
XLogP4.47
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334414
ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684
ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69022704
ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
CID 143040412
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 4-cyano-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylate
CID 69020185
ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69023196
ethyl 4-cyano-3-[4-(1H-indol-7-yl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020213
ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate
CID 69020979
ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69055679
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane
CID 143040667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate (CID 70950123) is ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccccc3CC#N)cc2)c(C#N)cn1C.
What is the InChIKey of ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is SXOONQGZOAURPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-3-28-23(27)22-21(19(14-25)15-26(22)2)18-10-8-17(9-11-18)20-7-5-4-6-16(20)12-13-24/h4-11,15H,3,12H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 70950123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).