(4-cyano-3-fluorophenyl) 4-pentylbenzoate

C19H18FNO2 — CID 14993610

IUPAC(4-cyano-3-fluorophenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C19H18FNO2/c1-2-3-4-5-14-6-8-15(9-7-14)19(22)23-17-11-10-16(13-21)18(20)12-17/h6-12H,2-5H2,1H3
InChIKeyISGYBTOINXAQJG-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.65
Rot. Bonds6

About (4-cyano-3-fluorophenyl) 4-pentylbenzoate

(4-cyano-3-fluorophenyl) 4-pentylbenzoate (PubChem CID 14993610) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-pentylbenzoate
PubChem CID14993610
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name(4-cyano-3-fluorophenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C19H18FNO2/c1-2-3-4-5-14-6-8-15(9-7-14)19(22)23-17-11-10-16(13-21)18(20)12-17/h6-12H,2-5H2,1H3
InChIKeyISGYBTOINXAQJG-UHFFFAOYSA-N
XLogP4.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.65
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-fluorophenyl) 4-pentylbenzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-pentylbenzoate (CID 14993610) is (4-cyano-3-fluorophenyl) 4-pentylbenzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-pentylbenzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-pentylbenzoate?
The InChIKey is ISGYBTOINXAQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-2-3-4-5-14-6-8-15(9-7-14)19(22)23-17-11-10-16(13-21)18(20)12-17/h6-12H,2-5H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-pentylbenzoate?
(4-cyano-3-fluorophenyl) 4-pentylbenzoate has a molecular weight of 311.36 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-pentylbenzoate is sourced from PubChem (CID 14993610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).