(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile

C17H11F2NO2 — CID 74766181

IUPAC(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1OC(F)F)C(=O)c1ccccc1
InChIInChI=1S/C17H11F2NO2/c18-17(19)22-15-9-5-4-8-13(15)10-14(11-20)16(21)12-6-2-1-3-7-12/h1-10,17H/b14-10-
InChIKeyDUJRQNHQEQLHPH-UVTDQMKNSA-N
MW299.28 g/mol
LogP4.08
Rot. Bonds5

About (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile

(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile (PubChem CID 74766181) has the molecular formula C17H11F2NO2 and a molecular weight of 299.28 g/mol. Its IUPAC name is (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
PubChem CID74766181
Molecular FormulaC17H11F2NO2
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1OC(F)F)C(=O)c1ccccc1
InChIInChI=1S/C17H11F2NO2/c18-17(19)22-15-9-5-4-8-13(15)10-14(11-20)16(21)12-6-2-1-3-7-12/h1-10,17H/b14-10-
InChIKeyDUJRQNHQEQLHPH-UVTDQMKNSA-N
XLogP4.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2351623
ethyl 4-[(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213663
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337337
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338156
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
1-(difluoromethoxy)-2-(2-nitro-2-phenylethenyl)benzene
CID 76948376
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 3654174
(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 9337835

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile (CID 74766181) is (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile is N#C/C(=C/c1ccccc1OC(F)F)C(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The InChIKey is DUJRQNHQEQLHPH-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H11F2NO2/c18-17(19)22-15-9-5-4-8-13(15)10-14(11-20)16(21)12-6-2-1-3-7-12/h1-10,17H/b14-10-.
What are the key properties of (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile has a molecular weight of 299.28 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 74766181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).