[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate

C33H53FO3 — CID 19847030

IUPAC[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCCC)CC3)CC2)cc1F
InChIInChI=1S/C33H53FO3/c1-3-5-7-9-11-13-26-14-16-27(17-15-26)28-18-21-30(22-19-28)37-33(35)29-20-23-32(31(34)25-29)36-24-12-10-8-6-4-2/h20,23,25-28,30H,3-19,21-22,24H2,1-2H3
InChIKeyOBOUIXYWMFNLMA-UHFFFAOYSA-N
MW516.78 g/mol
LogP10.06
Rot. Bonds16

About [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate

[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate (PubChem CID 19847030) has the molecular formula C33H53FO3 and a molecular weight of 516.78 g/mol. Its IUPAC name is [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate.

Molecular Properties

Compound Name[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
PubChem CID19847030
Molecular FormulaC33H53FO3
Molecular Weight516.78 g/mol
Exact Mass516.40
IUPAC Name[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCCC)CC3)CC2)cc1F
InChIInChI=1S/C33H53FO3/c1-3-5-7-9-11-13-26-14-16-27(17-15-26)28-18-21-30(22-19-28)37-33(35)29-20-23-32(31(34)25-29)36-24-12-10-8-6-4-2/h20,23,25-28,30H,3-19,21-22,24H2,1-2H3
InChIKeyOBOUIXYWMFNLMA-UHFFFAOYSA-N
XLogP10.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
CID 19847125
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
CID 19846828
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 88997781

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate?
The IUPAC name of [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate (CID 19847030) is [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate.
What is the SMILES notation for [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate?
The canonical SMILES for [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCCC)CC3)CC2)cc1F.
What is the InChIKey of [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate?
The InChIKey is OBOUIXYWMFNLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53FO3/c1-3-5-7-9-11-13-26-14-16-27(17-15-26)28-18-21-30(22-19-28)37-33(35)29-20-23-32(31(34)25-29)36-24-12-10-8-6-4-2/h20,23,25-28,30H,3-19,21-22,24H2,1-2H3.
What are the key properties of [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate?
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate has a molecular weight of 516.78 g/mol, XLogP of 10.06, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate is sourced from PubChem (CID 19847030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).