(2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate

C31H37FO2 — CID 21185438

IUPAC(2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3F)cc2)cc1
InChIInChI=1S/C31H37FO2/c1-3-5-7-8-10-11-24-13-16-26(17-14-24)27-18-20-28(21-19-27)31(33)34-30-22-15-25(23-29(30)32)12-9-6-4-2/h13-23H,3-12H2,1-2H3
InChIKeyWXBFYDUGSIDWBY-UHFFFAOYSA-N
MW460.63 g/mol
LogP8.96
Rot. Bonds13

About (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate

(2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate (PubChem CID 21185438) has the molecular formula C31H37FO2 and a molecular weight of 460.63 g/mol. Its IUPAC name is (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name(2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate
PubChem CID21185438
Molecular FormulaC31H37FO2
Molecular Weight460.63 g/mol
Exact Mass460.28
IUPAC Name(2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3F)cc2)cc1
InChIInChI=1S/C31H37FO2/c1-3-5-7-8-10-11-24-13-16-26(17-14-24)27-18-20-28(21-19-27)31(33)34-30-22-15-25(23-29(30)32)12-9-6-4-2/h13-23H,3-12H2,1-2H3
InChIKeyWXBFYDUGSIDWBY-UHFFFAOYSA-N
XLogP8.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 58.96
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 (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate?
The IUPAC name of (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate (CID 21185438) is (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate?
The canonical SMILES for (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate is CCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3F)cc2)cc1.
What is the InChIKey of (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate?
The InChIKey is WXBFYDUGSIDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FO2/c1-3-5-7-8-10-11-24-13-16-26(17-14-24)27-18-20-28(21-19-27)31(33)34-30-22-15-25(23-29(30)32)12-9-6-4-2/h13-23H,3-12H2,1-2H3.
What are the key properties of (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate?
(2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate has a molecular weight of 460.63 g/mol, XLogP of 8.96, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 21185438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).