[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate

C37H55FO4 — CID 54558505

IUPAC[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)cc1F
InChIInChI=1S/C37H55FO4/c1-3-5-7-9-11-13-27-41-36-26-21-32(29-35(36)38)37(39)42-34-24-22-33(23-25-34)40-28-14-16-31-19-17-30(18-20-31)15-12-10-8-6-4-2/h21-26,29-31H,3-20,27-28H2,1-2H3
InChIKeyZOWOTMYYHBQMDA-UHFFFAOYSA-N
MW582.84 g/mol
LogP11.11
Rot. Bonds21

About [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate

[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate (PubChem CID 54558505) has the molecular formula C37H55FO4 and a molecular weight of 582.84 g/mol. Its IUPAC name is [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate.

Molecular Properties

Compound Name[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
PubChem CID54558505
Molecular FormulaC37H55FO4
Molecular Weight582.84 g/mol
Exact Mass582.41
IUPAC Name[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)cc1F
InChIInChI=1S/C37H55FO4/c1-3-5-7-9-11-13-27-41-36-26-21-32(29-35(36)38)37(39)42-34-24-22-33(23-25-34)40-28-14-16-31-19-17-30(18-20-31)15-12-10-8-6-4-2/h21-26,29-31H,3-20,27-28H2,1-2H3
InChIKeyZOWOTMYYHBQMDA-UHFFFAOYSA-N
XLogP11.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 511.11
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-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
[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-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
[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
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate?
The IUPAC name of [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate (CID 54558505) is [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate.
What is the SMILES notation for [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate?
The canonical SMILES for [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)cc1F.
What is the InChIKey of [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate?
The InChIKey is ZOWOTMYYHBQMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55FO4/c1-3-5-7-9-11-13-27-41-36-26-21-32(29-35(36)38)37(39)42-34-24-22-33(23-25-34)40-28-14-16-31-19-17-30(18-20-31)15-12-10-8-6-4-2/h21-26,29-31H,3-20,27-28H2,1-2H3.
What are the key properties of [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate?
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate has a molecular weight of 582.84 g/mol, XLogP of 11.11, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate is sourced from PubChem (CID 54558505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).