ethyl 3-fluoro-4-(4-octylphenyl)benzoate

C23H29FO2 — CID 25259038

IUPACethyl 3-fluoro-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2F)cc1
InChIInChI=1S/C23H29FO2/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)21-16-15-20(17-22(21)24)23(25)26-4-2/h11-17H,3-10H2,1-2H3
InChIKeyFUHJYPZJYVMVCN-UHFFFAOYSA-N
MW356.48 g/mol
LogP6.57
Rot. Bonds10

About ethyl 3-fluoro-4-(4-octylphenyl)benzoate

ethyl 3-fluoro-4-(4-octylphenyl)benzoate (PubChem CID 25259038) has the molecular formula C23H29FO2 and a molecular weight of 356.48 g/mol. Its IUPAC name is ethyl 3-fluoro-4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-(4-octylphenyl)benzoate
PubChem CID25259038
Molecular FormulaC23H29FO2
Molecular Weight356.48 g/mol
Exact Mass356.22
IUPAC Nameethyl 3-fluoro-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2F)cc1
InChIInChI=1S/C23H29FO2/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)21-16-15-20(17-22(21)24)23(25)26-4-2/h11-17H,3-10H2,1-2H3
InChIKeyFUHJYPZJYVMVCN-UHFFFAOYSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.48
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-(4-octylphenyl)benzoate?
The IUPAC name of ethyl 3-fluoro-4-(4-octylphenyl)benzoate (CID 25259038) is ethyl 3-fluoro-4-(4-octylphenyl)benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-(4-octylphenyl)benzoate?
The canonical SMILES for ethyl 3-fluoro-4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2F)cc1.
What is the InChIKey of ethyl 3-fluoro-4-(4-octylphenyl)benzoate?
The InChIKey is FUHJYPZJYVMVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO2/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)21-16-15-20(17-22(21)24)23(25)26-4-2/h11-17H,3-10H2,1-2H3.
What are the key properties of ethyl 3-fluoro-4-(4-octylphenyl)benzoate?
ethyl 3-fluoro-4-(4-octylphenyl)benzoate has a molecular weight of 356.48 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-(4-octylphenyl)benzoate is sourced from PubChem (CID 25259038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).