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

C24H28F2O2 — CID 139659274

IUPAC[4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(C=C(F)F)cc2)cc1
InChIInChI=1S/C24H28F2O2/c1-2-3-4-5-6-7-8-9-19-10-14-21(15-11-19)24(27)28-22-16-12-20(13-17-22)18-23(25)26/h10-18H,2-9H2,1H3
InChIKeyDGJMRHLEDXLKJZ-UHFFFAOYSA-N
MW386.48 g/mol
LogP7.44
Rot. Bonds11

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

[4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate (PubChem CID 139659274) has the molecular formula C24H28F2O2 and a molecular weight of 386.48 g/mol. Its IUPAC name is [4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate.

Molecular Properties

Compound Name[4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate
PubChem CID139659274
Molecular FormulaC24H28F2O2
Molecular Weight386.48 g/mol
Exact Mass386.21
IUPAC Name[4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(C=C(F)F)cc2)cc1
InChIInChI=1S/C24H28F2O2/c1-2-3-4-5-6-7-8-9-19-10-14-21(15-11-19)24(27)28-22-16-12-20(13-17-22)18-23(25)26/h10-18H,2-9H2,1H3
InChIKeyDGJMRHLEDXLKJZ-UHFFFAOYSA-N
XLogP7.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 57.44
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-pentylbenzoate
CID 139659284
(4-pentylphenyl) 4-formylbenzoate
CID 14085632
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-methylphenyl) 4-pentylbenzoate
CID 22089472

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate?
The IUPAC name of [4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate (CID 139659274) is [4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate.
What is the SMILES notation for [4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate?
The canonical SMILES for [4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate is CCCCCCCCCc1ccc(C(=O)Oc2ccc(C=C(F)F)cc2)cc1.
What is the InChIKey of [4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate?
The InChIKey is DGJMRHLEDXLKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O2/c1-2-3-4-5-6-7-8-9-19-10-14-21(15-11-19)24(27)28-22-16-12-20(13-17-22)18-23(25)26/h10-18H,2-9H2,1H3.
What are the key properties of [4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate?
[4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate has a molecular weight of 386.48 g/mol, XLogP of 7.44, 11 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-nonylbenzoate is sourced from PubChem (CID 139659274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).