(3,4-difluorophenyl) 4-pentylbenzoate

C18H18F2O2 — CID 20677027

IUPAC(3,4-difluorophenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H18F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)18(21)22-15-10-11-16(19)17(20)12-15/h6-12H,2-5H2,1H3
InChIKeyHNAXPXULWWYNRF-UHFFFAOYSA-N
MW304.34 g/mol
LogP4.92
Rot. Bonds6

About (3,4-difluorophenyl) 4-pentylbenzoate

(3,4-difluorophenyl) 4-pentylbenzoate (PubChem CID 20677027) has the molecular formula C18H18F2O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-pentylbenzoate
PubChem CID20677027
Molecular FormulaC18H18F2O2
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(3,4-difluorophenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H18F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)18(21)22-15-10-11-16(19)17(20)12-15/h6-12H,2-5H2,1H3
InChIKeyHNAXPXULWWYNRF-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 54.92
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-pentylbenzoate?
The IUPAC name of (3,4-difluorophenyl) 4-pentylbenzoate (CID 20677027) is (3,4-difluorophenyl) 4-pentylbenzoate.
What is the SMILES notation for (3,4-difluorophenyl) 4-pentylbenzoate?
The canonical SMILES for (3,4-difluorophenyl) 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (3,4-difluorophenyl) 4-pentylbenzoate?
The InChIKey is HNAXPXULWWYNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)18(21)22-15-10-11-16(19)17(20)12-15/h6-12H,2-5H2,1H3.
What are the key properties of (3,4-difluorophenyl) 4-pentylbenzoate?
(3,4-difluorophenyl) 4-pentylbenzoate has a molecular weight of 304.34 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-pentylbenzoate is sourced from PubChem (CID 20677027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).