ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate

C21H26N2O2 — CID 70335363

IUPACethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C21H26N2O2/c1-7-17-16(13-22)18(19(23(17)6)20(24)25-8-2)14-9-11-15(12-10-14)21(3,4)5/h9-12H,7-8H2,1-6H3
InChIKeyBACOGLGIROMFPO-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.60
Rot. Bonds4

About ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate

ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate (PubChem CID 70335363) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
PubChem CID70335363
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nameethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C21H26N2O2/c1-7-17-16(13-22)18(19(23(17)6)20(24)25-8-2)14-9-11-15(12-10-14)21(3,4)5/h9-12H,7-8H2,1-6H3
InChIKeyBACOGLGIROMFPO-UHFFFAOYSA-N
XLogP4.60
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 70334718
ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70334726
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020085
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-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
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335197
ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69020309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate (CID 70335363) is ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
The InChIKey is BACOGLGIROMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-7-17-16(13-22)18(19(23(17)6)20(24)25-8-2)14-9-11-15(12-10-14)21(3,4)5/h9-12H,7-8H2,1-6H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate?
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 70335363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).