(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate

C26H27F3O2 — CID 54444939

IUPAC(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate
SMILESCCCCCCCC1=CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)C=C1
InChIInChI=1S/C26H27F3O2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-16-23(28)25(24(29)17-20)26(30)31-22-14-12-21(27)13-15-22/h8-10,12-17,19H,2-7,11H2,1H3
InChIKeyWQVDBAROGUXRCY-UHFFFAOYSA-N
MW428.49 g/mol
LogP7.65
Rot. Bonds9

About (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate

(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate (PubChem CID 54444939) has the molecular formula C26H27F3O2 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate
PubChem CID54444939
Molecular FormulaC26H27F3O2
Molecular Weight428.49 g/mol
Exact Mass428.20
IUPAC Name(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate
SMILESCCCCCCCC1=CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)C=C1
InChIInChI=1S/C26H27F3O2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-16-23(28)25(24(29)17-20)26(30)31-22-14-12-21(27)13-15-22/h8-10,12-17,19H,2-7,11H2,1H3
InChIKeyWQVDBAROGUXRCY-UHFFFAOYSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate
CID 54356523
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene
CID 144971657
(4-cyclohexa-2,4-dien-1-ylphenyl) 4-decoxybenzoate
CID 173330353
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
CID 102521110
(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708965
(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
CID 19005402
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
CID 139795123

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate?
The IUPAC name of (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate (CID 54444939) is (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate.
What is the SMILES notation for (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate?
The canonical SMILES for (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate is CCCCCCCC1=CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)C=C1.
What is the InChIKey of (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate?
The InChIKey is WQVDBAROGUXRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-16-23(28)25(24(29)17-20)26(30)31-22-14-12-21(27)13-15-22/h8-10,12-17,19H,2-7,11H2,1H3.
What are the key properties of (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate?
(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate has a molecular weight of 428.49 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate is sourced from PubChem (CID 54444939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).