(4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate

C24H29FO3 — CID 23391226

IUPAC(4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate
SMILESCCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H29FO3/c1-2-3-4-17-27-22-13-9-19(10-14-22)18-5-7-20(8-6-18)24(26)28-23-15-11-21(25)12-16-23/h5-8,11-12,15-16,19,22H,2-4,9-10,13-14,17H2,1H3
InChIKeyJZNUDSDKDBKJIP-UHFFFAOYSA-N
MW384.49 g/mol
LogP6.28
Rot. Bonds8

About (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate

(4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate (PubChem CID 23391226) has the molecular formula C24H29FO3 and a molecular weight of 384.49 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate
PubChem CID23391226
Molecular FormulaC24H29FO3
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name(4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate
SMILESCCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H29FO3/c1-2-3-4-17-27-22-13-9-19(10-14-22)18-5-7-20(8-6-18)24(26)28-23-15-11-21(25)12-16-23/h5-8,11-12,15-16,19,22H,2-4,9-10,13-14,17H2,1H3
InChIKeyJZNUDSDKDBKJIP-UHFFFAOYSA-N
XLogP6.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 56.28
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-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate?
The IUPAC name of (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate (CID 23391226) is (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate.
What is the SMILES notation for (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate?
The canonical SMILES for (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate is CCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate?
The InChIKey is JZNUDSDKDBKJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO3/c1-2-3-4-17-27-22-13-9-19(10-14-22)18-5-7-20(8-6-18)24(26)28-23-15-11-21(25)12-16-23/h5-8,11-12,15-16,19,22H,2-4,9-10,13-14,17H2,1H3.
What are the key properties of (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate?
(4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate has a molecular weight of 384.49 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(4-pentoxycyclohexyl)benzoate is sourced from PubChem (CID 23391226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).