(3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate

C19H20F2O2 — CID 23391186

IUPAC(3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C)cc2F)cc1F
InChIInChI=1S/C19H20F2O2/c1-3-4-5-6-14-8-9-15(12-17(14)20)23-19(22)16-10-7-13(2)11-18(16)21/h7-12H,3-6H2,1-2H3
InChIKeyZPOIYCGXMWRLRS-UHFFFAOYSA-N
MW318.36 g/mol
LogP5.23
Rot. Bonds6

About (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate

(3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate (PubChem CID 23391186) has the molecular formula C19H20F2O2 and a molecular weight of 318.36 g/mol. Its IUPAC name is (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate
PubChem CID23391186
Molecular FormulaC19H20F2O2
Molecular Weight318.36 g/mol
Exact Mass318.14
IUPAC Name(3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C)cc2F)cc1F
InChIInChI=1S/C19H20F2O2/c1-3-4-5-6-14-8-9-15(12-17(14)20)23-19(22)16-10-7-13(2)11-18(16)21/h7-12H,3-6H2,1-2H3
InChIKeyZPOIYCGXMWRLRS-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.36
LogP ≤ 55.23
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-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate?
The IUPAC name of (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate (CID 23391186) is (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate.
What is the SMILES notation for (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate?
The canonical SMILES for (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate is CCCCCc1ccc(OC(=O)c2ccc(C)cc2F)cc1F.
What is the InChIKey of (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate?
The InChIKey is ZPOIYCGXMWRLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O2/c1-3-4-5-6-14-8-9-15(12-17(14)20)23-19(22)16-10-7-13(2)11-18(16)21/h7-12H,3-6H2,1-2H3.
What are the key properties of (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate?
(3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate has a molecular weight of 318.36 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pentylphenyl) 2-fluoro-4-methylbenzoate is sourced from PubChem (CID 23391186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).