[4-(difluoromethoxy)phenyl] 4-nonylbenzoate

C23H28F2O3 — CID 152641158

IUPAC[4-(difluoromethoxy)phenyl] 4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C23H28F2O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(26)27-20-14-16-21(17-15-20)28-23(24)25/h10-17,23H,2-9H2,1H3
InChIKeyZFOZQGFSURHIIS-UHFFFAOYSA-N
MW390.47 g/mol
LogP6.80
Rot. Bonds12

About [4-(difluoromethoxy)phenyl] 4-nonylbenzoate

[4-(difluoromethoxy)phenyl] 4-nonylbenzoate (PubChem CID 152641158) has the molecular formula C23H28F2O3 and a molecular weight of 390.47 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 4-nonylbenzoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl] 4-nonylbenzoate
PubChem CID152641158
Molecular FormulaC23H28F2O3
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name[4-(difluoromethoxy)phenyl] 4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C23H28F2O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(26)27-20-14-16-21(17-15-20)28-23(24)25/h10-17,23H,2-9H2,1H3
InChIKeyZFOZQGFSURHIIS-UHFFFAOYSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
CID 157472710
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
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
phenyl 4-octadecylbenzoate
CID 23321542

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl] 4-nonylbenzoate?
The IUPAC name of [4-(difluoromethoxy)phenyl] 4-nonylbenzoate (CID 152641158) is [4-(difluoromethoxy)phenyl] 4-nonylbenzoate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl] 4-nonylbenzoate?
The canonical SMILES for [4-(difluoromethoxy)phenyl] 4-nonylbenzoate is CCCCCCCCCc1ccc(C(=O)Oc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of [4-(difluoromethoxy)phenyl] 4-nonylbenzoate?
The InChIKey is ZFOZQGFSURHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(26)27-20-14-16-21(17-15-20)28-23(24)25/h10-17,23H,2-9H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl] 4-nonylbenzoate?
[4-(difluoromethoxy)phenyl] 4-nonylbenzoate has a molecular weight of 390.47 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl] 4-nonylbenzoate is sourced from PubChem (CID 152641158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).