[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate

C20H18F2O3 — CID 100981481

IUPAC[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate
SMILESCC(C)(C)C(=O)/C=C(/OC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H18F2O3/c1-20(2,3)18(23)12-17(13-4-8-15(21)9-5-13)25-19(24)14-6-10-16(22)11-7-14/h4-12H,1-3H3/b17-12+
InChIKeySDZZGERBAOUJAE-SFQUDFHCSA-N
MW344.36 g/mol
LogP4.78
Rot. Bonds4

About [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate

[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate (PubChem CID 100981481) has the molecular formula C20H18F2O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate
PubChem CID100981481
Molecular FormulaC20H18F2O3
Molecular Weight344.36 g/mol
Exact Mass344.12
IUPAC Name[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate
SMILESCC(C)(C)C(=O)/C=C(/OC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H18F2O3/c1-20(2,3)18(23)12-17(13-4-8-15(21)9-5-13)25-19(24)14-6-10-16(22)11-7-14/h4-12H,1-3H3/b17-12+
InChIKeySDZZGERBAOUJAE-SFQUDFHCSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate
CID 147472231
CID 170307924
CID 170307924
prop-1-ynyl 4-fluorobenzoate
CID 67985386
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
fluoro 4-fluorobenzoate
CID 145480473
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
2,2-dimethylpropanoyl 4-ethenylbenzoate
CID 57136162
dimethylamino 4-fluorobenzoate
CID 134848619
ethenyl 4-fluorobenzoate
CID 54757351
2-bromo-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 13113175
(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
CID 7147433
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate?
The IUPAC name of [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate (CID 100981481) is [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate.
What is the SMILES notation for [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate?
The canonical SMILES for [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate is CC(C)(C)C(=O)/C=C(/OC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate?
The InChIKey is SDZZGERBAOUJAE-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18F2O3/c1-20(2,3)18(23)12-17(13-4-8-15(21)9-5-13)25-19(24)14-6-10-16(22)11-7-14/h4-12H,1-3H3/b17-12+.
What are the key properties of [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate?
[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate has a molecular weight of 344.36 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate is sourced from PubChem (CID 100981481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).