methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate

C20H16F2N2O4 — CID 16610126

IUPACmethyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C20H16F2N2O4/c1-27-19(26)14-9-6-13(7-10-14)8-11-18(25)28-12-17-23-15-4-2-3-5-16(15)24(17)20(21)22/h2-11,20H,12H2,1H3/b11-8+
InChIKeyUFHGQWOQQWJWNP-DHZHZOJOSA-N
MW386.35 g/mol
LogP3.97
Rot. Bonds6

About methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 16610126) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID16610126
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Namemethyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C20H16F2N2O4/c1-27-19(26)14-9-6-13(7-10-14)8-11-18(25)28-12-17-23-15-4-2-3-5-16(15)24(17)20(21)22/h2-11,20H,12H2,1H3/b11-8+
InChIKeyUFHGQWOQQWJWNP-DHZHZOJOSA-N
XLogP3.97
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate (CID 16610126) is methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3n2C(F)F)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is UFHGQWOQQWJWNP-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-27-19(26)14-9-6-13(7-10-14)8-11-18(25)28-12-17-23-15-4-2-3-5-16(15)24(17)20(21)22/h2-11,20H,12H2,1H3/b11-8+.
What are the key properties of methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 386.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 16610126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).