(3,4-difluorophenyl) 4-hexylbenzoate

C19H20F2O2 — CID 23391180

IUPAC(3,4-difluorophenyl) 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H20F2O2/c1-2-3-4-5-6-14-7-9-15(10-8-14)19(22)23-16-11-12-17(20)18(21)13-16/h7-13H,2-6H2,1H3
InChIKeyKPZMIYHKGXVOBH-UHFFFAOYSA-N
MW318.36 g/mol
LogP5.31
Rot. Bonds7

About (3,4-difluorophenyl) 4-hexylbenzoate

(3,4-difluorophenyl) 4-hexylbenzoate (PubChem CID 23391180) has the molecular formula C19H20F2O2 and a molecular weight of 318.36 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-hexylbenzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-hexylbenzoate
PubChem CID23391180
Molecular FormulaC19H20F2O2
Molecular Weight318.36 g/mol
Exact Mass318.14
IUPAC Name(3,4-difluorophenyl) 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H20F2O2/c1-2-3-4-5-6-14-7-9-15(10-8-14)19(22)23-16-11-12-17(20)18(21)13-16/h7-13H,2-6H2,1H3
InChIKeyKPZMIYHKGXVOBH-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.36
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-hexylbenzoate?
The IUPAC name of (3,4-difluorophenyl) 4-hexylbenzoate (CID 23391180) is (3,4-difluorophenyl) 4-hexylbenzoate.
What is the SMILES notation for (3,4-difluorophenyl) 4-hexylbenzoate?
The canonical SMILES for (3,4-difluorophenyl) 4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (3,4-difluorophenyl) 4-hexylbenzoate?
The InChIKey is KPZMIYHKGXVOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O2/c1-2-3-4-5-6-14-7-9-15(10-8-14)19(22)23-16-11-12-17(20)18(21)13-16/h7-13H,2-6H2,1H3.
What are the key properties of (3,4-difluorophenyl) 4-hexylbenzoate?
(3,4-difluorophenyl) 4-hexylbenzoate has a molecular weight of 318.36 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-hexylbenzoate is sourced from PubChem (CID 23391180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).