[4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate

C20H20F2O2 — CID 139659284

IUPAC[4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C=C(F)F)cc2)cc1
InChIInChI=1S/C20H20F2O2/c1-2-3-4-5-15-6-10-17(11-7-15)20(23)24-18-12-8-16(9-13-18)14-19(21)22/h6-14H,2-5H2,1H3
InChIKeyITXVKGLZERSVFJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP5.88
Rot. Bonds7

About [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate

[4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate (PubChem CID 139659284) has the molecular formula C20H20F2O2 and a molecular weight of 330.37 g/mol. Its IUPAC name is [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate
PubChem CID139659284
Molecular FormulaC20H20F2O2
Molecular Weight330.37 g/mol
Exact Mass330.14
IUPAC Name[4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C=C(F)F)cc2)cc1
InChIInChI=1S/C20H20F2O2/c1-2-3-4-5-15-6-10-17(11-7-15)20(23)24-18-12-8-16(9-13-18)14-19(21)22/h6-14H,2-5H2,1H3
InChIKeyITXVKGLZERSVFJ-UHFFFAOYSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.37
LogP ≤ 55.88
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-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate
CID 139659274
(4-pentylphenyl) 4-formylbenzoate
CID 14085632
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate?
The IUPAC name of [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate (CID 139659284) is [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate?
The canonical SMILES for [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C=C(F)F)cc2)cc1.
What is the InChIKey of [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate?
The InChIKey is ITXVKGLZERSVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O2/c1-2-3-4-5-15-6-10-17(11-7-15)20(23)24-18-12-8-16(9-13-18)14-19(21)22/h6-14H,2-5H2,1H3.
What are the key properties of [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate?
[4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate has a molecular weight of 330.37 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate is sourced from PubChem (CID 139659284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).