ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate

C26H26N2O4 — CID 143040422

IUPACethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate
SMILESCCCc1c(C#N)c(-c2ccc(-c3cccc(C(=O)OC)c3)cc2)c(C(=O)OCC)n1C
InChIInChI=1S/C26H26N2O4/c1-5-8-22-21(16-27)23(24(28(22)3)26(30)32-6-2)18-13-11-17(12-14-18)19-9-7-10-20(15-19)25(29)31-4/h7,9-15H,5-6,8H2,1-4H3
InChIKeyQBZCFOCAZWGSLW-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.15
Rot. Bonds7

About ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate

ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate (PubChem CID 143040422) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate
PubChem CID143040422
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Nameethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate
SMILESCCCc1c(C#N)c(-c2ccc(-c3cccc(C(=O)OC)c3)cc2)c(C(=O)OCC)n1C
InChIInChI=1S/C26H26N2O4/c1-5-8-22-21(16-27)23(24(28(22)3)26(30)32-6-2)18-13-11-17(12-14-18)19-9-7-10-20(15-19)25(29)31-4/h7,9-15H,5-6,8H2,1-4H3
InChIKeyQBZCFOCAZWGSLW-UHFFFAOYSA-N
XLogP5.15
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70334726
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020085
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-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 70334718
ethyl 4-cyano-1,5-dimethyl-3-[4-[4-(methylamino)phenyl]phenyl]pyrrole-2-carboxylate
CID 143040571
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 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 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate (CID 143040422) is ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate is CCCc1c(C#N)c(-c2ccc(-c3cccc(C(=O)OC)c3)cc2)c(C(=O)OCC)n1C.
What is the InChIKey of ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate?
The InChIKey is QBZCFOCAZWGSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-5-8-22-21(16-27)23(24(28(22)3)26(30)32-6-2)18-13-11-17(12-14-18)19-9-7-10-20(15-19)25(29)31-4/h7,9-15H,5-6,8H2,1-4H3.
What are the key properties of ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate?
ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate is sourced from PubChem (CID 143040422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).