(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile

C18H12F3NO3 — CID 9337141

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2F)ccc1OC(F)F
InChIInChI=1S/C18H12F3NO3/c1-24-16-9-11(6-7-15(16)25-18(20)21)8-12(10-22)17(23)13-4-2-3-5-14(13)19/h2-9,18H,1H3/b12-8+
InChIKeySMCRCTFFDSWXGB-XYOKQWHBSA-N
MW347.29 g/mol
LogP4.23
Rot. Bonds6

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile (PubChem CID 9337141) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
PubChem CID9337141
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2F)ccc1OC(F)F
InChIInChI=1S/C18H12F3NO3/c1-24-16-9-11(6-7-15(16)25-18(20)21)8-12(10-22)17(23)13-4-2-3-5-14(13)19/h2-9,18H,1H3/b12-8+
InChIKeySMCRCTFFDSWXGB-XYOKQWHBSA-N
XLogP4.23
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl [4-[(E)-2-cyano-3-(2-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] carbonate
CID 9337111
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 9337488
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338156
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337337
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336653
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile (CID 9337141) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2ccccc2F)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is SMCRCTFFDSWXGB-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-24-16-9-11(6-7-15(16)25-18(20)21)8-12(10-22)17(23)13-4-2-3-5-14(13)19/h2-9,18H,1H3/b12-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 347.29 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9337141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).