[4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate

C32H47ClF2O4 — CID 18960198

IUPAC[4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
SMILESCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C32H47ClF2O4/c1-3-5-7-9-29(34)31(36)38-25-16-11-22(12-17-25)24-15-20-27(28(33)21-24)23-13-18-26(19-14-23)39-32(37)30(35)10-8-6-4-2/h15,20-23,25-26,29-30H,3-14,16-19H2,1-2H3
InChIKeyIAKPOTKNXKSRGO-UHFFFAOYSA-N
MW569.17 g/mol
LogP9.32
Rot. Bonds14

About [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate

[4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate (PubChem CID 18960198) has the molecular formula C32H47ClF2O4 and a molecular weight of 569.17 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
PubChem CID18960198
Molecular FormulaC32H47ClF2O4
Molecular Weight569.17 g/mol
Exact Mass568.31
IUPAC Name[4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
SMILESCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C32H47ClF2O4/c1-3-5-7-9-29(34)31(36)38-25-16-11-22(12-17-25)24-15-20-27(28(33)21-24)23-13-18-26(19-14-23)39-32(37)30(35)10-8-6-4-2/h15,20-23,25-26,29-30H,3-14,16-19H2,1-2H3
InChIKeyIAKPOTKNXKSRGO-UHFFFAOYSA-N
XLogP9.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.17
LogP ≤ 59.32
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-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate 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-[3-Chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate
CID 18960168
[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-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
CID 18960200

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate?
The IUPAC name of [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate (CID 18960198) is [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate?
The canonical SMILES for [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate is CCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCC)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate?
The InChIKey is IAKPOTKNXKSRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47ClF2O4/c1-3-5-7-9-29(34)31(36)38-25-16-11-22(12-17-25)24-15-20-27(28(33)21-24)23-13-18-26(19-14-23)39-32(37)30(35)10-8-6-4-2/h15,20-23,25-26,29-30H,3-14,16-19H2,1-2H3.
What are the key properties of [4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate?
[4-[3-chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate has a molecular weight of 569.17 g/mol, XLogP of 9.32, 14 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-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate is sourced from PubChem (CID 18960198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).