[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate

C18H14F4O2 — CID 147472231

IUPAC[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O/C(=C/C(F)(F)F)c2ccc(F)cc2)cc1C
InChIInChI=1S/C18H14F4O2/c1-11-3-4-14(9-12(11)2)17(23)24-16(10-18(20,21)22)13-5-7-15(19)8-6-13/h3-10H,1-2H3/b16-10+
InChIKeyFBZVKWIRKNQPDY-MHWRWJLKSA-N
MW338.30 g/mol
LogP5.20
Rot. Bonds3

About [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate

[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate (PubChem CID 147472231) has the molecular formula C18H14F4O2 and a molecular weight of 338.30 g/mol. Its IUPAC name is [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate
PubChem CID147472231
Molecular FormulaC18H14F4O2
Molecular Weight338.30 g/mol
Exact Mass338.09
IUPAC Name[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O/C(=C/C(F)(F)F)c2ccc(F)cc2)cc1C
InChIInChI=1S/C18H14F4O2/c1-11-3-4-14(9-12(11)2)17(23)24-16(10-18(20,21)22)13-5-7-15(19)8-6-13/h3-10H,1-2H3/b16-10+
InChIKeyFBZVKWIRKNQPDY-MHWRWJLKSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.30
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate
CID 100981481
chloro 3,4-dimethylbenzoate
CID 174727966
1-(3,4-dimethylphenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43413219
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
CID 91636142
2-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 138978200
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526
N-[1-(4-fluorophenyl)cyclopropyl]-3,4-dimethylbenzamide
CID 113091009

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate?
The IUPAC name of [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate (CID 147472231) is [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate?
The canonical SMILES for [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)O/C(=C/C(F)(F)F)c2ccc(F)cc2)cc1C.
What is the InChIKey of [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate?
The InChIKey is FBZVKWIRKNQPDY-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14F4O2/c1-11-3-4-14(9-12(11)2)17(23)24-16(10-18(20,21)22)13-5-7-15(19)8-6-13/h3-10H,1-2H3/b16-10+.
What are the key properties of [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate?
[(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate has a molecular weight of 338.30 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3,3-trifluoro-1-(4-fluorophenyl)prop-1-enyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 147472231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).