4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile

C17H11F2NO2 — CID 4020820

IUPAC4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H11F2NO2/c18-17(19)22-15-8-6-14(7-9-15)16(21)10-5-12-1-3-13(11-20)4-2-12/h1-10,17H
InChIKeyBTPLJOOBQLOLJR-UHFFFAOYSA-N
MW299.28 g/mol
LogP4.06
Rot. Bonds5

About 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile

4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 4020820) has the molecular formula C17H11F2NO2 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID4020820
Molecular FormulaC17H11F2NO2
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H11F2NO2/c18-17(19)22-15-8-6-14(7-9-15)16(21)10-5-12-1-3-13(11-20)4-2-12/h1-10,17H
InChIKeyBTPLJOOBQLOLJR-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
CID 60593947
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
N-[4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]phenyl]methanesulfonamide
CID 76878493
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 19542807
1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3947201

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile (CID 4020820) is 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(C=CC(=O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is BTPLJOOBQLOLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO2/c18-17(19)22-15-8-6-14(7-9-15)16(21)10-5-12-1-3-13(11-20)4-2-12/h1-10,17H.
What are the key properties of 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile?
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 299.28 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 4020820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).