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

C22H20N2O3 — CID 69022704

IUPACethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3OC)cc2)c(C#N)cn1C
InChIInChI=1S/C22H20N2O3/c1-4-27-22(25)21-20(17(13-23)14-24(21)2)16-11-9-15(10-12-16)18-7-5-6-8-19(18)26-3/h5-12,14H,4H2,1-3H3
InChIKeyQRJRTEOFDMQFJQ-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.42
Rot. Bonds5

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

ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 69022704) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID69022704
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nameethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3OC)cc2)c(C#N)cn1C
InChIInChI=1S/C22H20N2O3/c1-4-27-22(25)21-20(17(13-23)14-24(21)2)16-11-9-15(10-12-16)18-7-5-6-8-19(18)26-3/h5-12,14H,4H2,1-3H3
InChIKeyQRJRTEOFDMQFJQ-UHFFFAOYSA-N
XLogP4.42
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684
ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 70950123
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 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69055679
4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334414
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-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate (CID 69022704) is ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccccc3OC)cc2)c(C#N)cn1C.
What is the InChIKey of ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is QRJRTEOFDMQFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-4-27-22(25)21-20(17(13-23)14-24(21)2)16-11-9-15(10-12-16)18-7-5-6-8-19(18)26-3/h5-12,14H,4H2,1-3H3.
What are the key properties of ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.42, 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-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69022704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).