(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate

C19H17F2NO2 — CID 21138476

IUPAC(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C19H17F2NO2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15/h6-11H,2-5H2,1H3
InChIKeyZSDURCFSQJERPJ-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.79
Rot. Bonds6

About (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate

(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate (PubChem CID 21138476) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate
PubChem CID21138476
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C19H17F2NO2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15/h6-11H,2-5H2,1H3
InChIKeyZSDURCFSQJERPJ-UHFFFAOYSA-N
XLogP4.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate (CID 21138476) is (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate?
The InChIKey is ZSDURCFSQJERPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15/h6-11H,2-5H2,1H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate?
(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate has a molecular weight of 329.35 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 4-pentylbenzoate is sourced from PubChem (CID 21138476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).