ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate

C24H21ClN2O3 — CID 70334726

IUPACethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(=O)c3cccc(Cl)c3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C24H21ClN2O3/c1-4-20-19(14-26)21(22(27(20)3)24(29)30-5-2)15-9-11-16(12-10-15)23(28)17-7-6-8-18(25)13-17/h6-13H,4-5H2,1-3H3
InChIKeyMTFXCQDBSMWSDB-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.19
Rot. Bonds6

About ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate

ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate (PubChem CID 70334726) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
PubChem CID70334726
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Nameethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(=O)c3cccc(Cl)c3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C24H21ClN2O3/c1-4-20-19(14-26)21(22(27(20)3)24(29)30-5-2)15-9-11-16(12-10-15)23(28)17-7-6-8-18(25)13-17/h6-13H,4-5H2,1-3H3
InChIKeyMTFXCQDBSMWSDB-UHFFFAOYSA-N
XLogP5.19
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020085
ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate
CID 143040422
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 70334718
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate
CID 87660361
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 69021544
ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69020309
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335197
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate (CID 70334726) is ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C(=O)c3cccc(Cl)c3)cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The InChIKey is MTFXCQDBSMWSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-4-20-19(14-26)21(22(27(20)3)24(29)30-5-2)15-9-11-16(12-10-15)23(28)17-7-6-8-18(25)13-17/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 70334726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).