[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate

C32H45FO4 — CID 54157619

IUPAC[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCCCC)CC3)cc2)cc1F
InChIInChI=1S/C32H45FO4/c1-3-5-7-10-25-12-14-26(15-13-25)11-9-23-35-28-17-19-29(20-18-28)37-32(34)27-16-21-31(30(33)24-27)36-22-8-6-4-2/h16-21,24-26H,3-15,22-23H2,1-2H3
InChIKeyOMEXIELCBOVFAB-UHFFFAOYSA-N
MW512.71 g/mol
LogP9.16
Rot. Bonds16

About [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate

[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate (PubChem CID 54157619) has the molecular formula C32H45FO4 and a molecular weight of 512.71 g/mol. Its IUPAC name is [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
PubChem CID54157619
Molecular FormulaC32H45FO4
Molecular Weight512.71 g/mol
Exact Mass512.33
IUPAC Name[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCCCC)CC3)cc2)cc1F
InChIInChI=1S/C32H45FO4/c1-3-5-7-10-25-12-14-26(15-13-25)11-9-23-35-28-17-19-29(20-18-28)37-32(34)27-16-21-31(30(33)24-27)36-22-8-6-4-2/h16-21,24-26H,3-15,22-23H2,1-2H3
InChIKeyOMEXIELCBOVFAB-UHFFFAOYSA-N
XLogP9.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67884636
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
CID 67884747
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
CID 19083476
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate?
The IUPAC name of [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate (CID 54157619) is [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate.
What is the SMILES notation for [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate?
The canonical SMILES for [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCCCC)CC3)cc2)cc1F.
What is the InChIKey of [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate?
The InChIKey is OMEXIELCBOVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FO4/c1-3-5-7-10-25-12-14-26(15-13-25)11-9-23-35-28-17-19-29(20-18-28)37-32(34)27-16-21-31(30(33)24-27)36-22-8-6-4-2/h16-21,24-26H,3-15,22-23H2,1-2H3.
What are the key properties of [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate?
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate has a molecular weight of 512.71 g/mol, XLogP of 9.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate is sourced from PubChem (CID 54157619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).