[4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate

C36H55ClF2O4 — CID 18960168

IUPAC[4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate
SMILESCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C36H55ClF2O4/c1-3-5-7-9-11-13-33(38)35(40)42-29-20-15-26(16-21-29)28-19-24-31(32(37)25-28)27-17-22-30(23-18-27)43-36(41)34(39)14-12-10-8-6-4-2/h19,24-27,29-30,33-34H,3-18,20-23H2,1-2H3
InChIKeyZQIRRJKPFQSWEB-UHFFFAOYSA-N
MW625.28 g/mol
LogP10.88
Rot. Bonds18

About [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate

[4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate (PubChem CID 18960168) has the molecular formula C36H55ClF2O4 and a molecular weight of 625.28 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate
PubChem CID18960168
Molecular FormulaC36H55ClF2O4
Molecular Weight625.28 g/mol
Exact Mass624.38
IUPAC Name[4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate
SMILESCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C36H55ClF2O4/c1-3-5-7-9-11-13-33(38)35(40)42-29-20-15-26(16-21-29)28-19-24-31(32(37)25-28)27-17-22-30(23-18-27)43-36(41)34(39)14-12-10-8-6-4-2/h19,24-27,29-30,33-34H,3-18,20-23H2,1-2H3
InChIKeyZQIRRJKPFQSWEB-UHFFFAOYSA-N
XLogP10.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.28
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate with MolForge

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Related Compounds

Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester
CID 208680
Benzenebutanoic acid, 3-chloro-4-cyclohexyl-, butyl ester
CID 208684
ethyl 2-[(1S,2S)-1-(3-chloro-4-methylphenyl)-2,3-dihydro-1H-inden-2-yl]-2,2-difluoroacetate
CID 166445019
[4-[2-[4-[2-[4-(2-Fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate
CID 18960148
[4-[3-Chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate
CID 18960149
[4-[4-[4-(2-Fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
CID 18960158
[4-[3-Fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
CID 18960164
[4-[4-[4-(2-Fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate
CID 18960166
[4-[4-[4-(2-Fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
CID 18960174
[4-[3-Fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960193
[4-[3-Chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
CID 18960198
[4-[3-Chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
CID 18960200

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate?
The IUPAC name of [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate (CID 18960168) is [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate?
The canonical SMILES for [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate is CCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCC)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate?
The InChIKey is ZQIRRJKPFQSWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55ClF2O4/c1-3-5-7-9-11-13-33(38)35(40)42-29-20-15-26(16-21-29)28-19-24-31(32(37)25-28)27-17-22-30(23-18-27)43-36(41)34(39)14-12-10-8-6-4-2/h19,24-27,29-30,33-34H,3-18,20-23H2,1-2H3.
What are the key properties of [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate?
[4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate has a molecular weight of 625.28 g/mol, XLogP of 10.88, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate is sourced from PubChem (CID 18960168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).