[4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate

C15H12F2N2O3 — CID 71974892

IUPAC[4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C#N)cc1C(=O)OCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12F2N2O3/c1-19-8-11(7-18)6-13(19)14(20)21-9-10-2-4-12(5-3-10)22-15(16)17/h2-6,8,15H,9H2,1H3
InChIKeyFKRJBNTXGMJGBH-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.86
Rot. Bonds5

About [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate

[4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate (PubChem CID 71974892) has the molecular formula C15H12F2N2O3 and a molecular weight of 306.27 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate
PubChem CID71974892
Molecular FormulaC15H12F2N2O3
Molecular Weight306.27 g/mol
Exact Mass306.08
IUPAC Name[4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C#N)cc1C(=O)OCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12F2N2O3/c1-19-8-11(7-18)6-13(19)14(20)21-9-10-2-4-12(5-3-10)22-15(16)17/h2-6,8,15H,9H2,1H3
InChIKeyFKRJBNTXGMJGBH-UHFFFAOYSA-N
XLogP2.86
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 52722079
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate
CID 55973507
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525470
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]propan-2-amine
CID 97058293
[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
CID 7229032
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 8517202
4-cyano-N-[4-(2-hydroxyethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 111928569
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988315
(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
CID 8648674

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate (CID 71974892) is [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate is Cn1cc(C#N)cc1C(=O)OCc1ccc(OC(F)F)cc1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate?
The InChIKey is FKRJBNTXGMJGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O3/c1-19-8-11(7-18)6-13(19)14(20)21-9-10-2-4-12(5-3-10)22-15(16)17/h2-6,8,15H,9H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate?
[4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate has a molecular weight of 306.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 71974892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).