[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate

C28H39ClF2O4 — CID 18960221

IUPAC[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
SMILESCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C28H39ClF2O4/c1-3-5-25(30)27(32)34-21-12-7-18(8-13-21)20-11-16-23(24(29)17-20)19-9-14-22(15-10-19)35-28(33)26(31)6-4-2/h11,16-19,21-22,25-26H,3-10,12-15H2,1-2H3
InChIKeyNLDXUCYUJNHCLI-UHFFFAOYSA-N
MW513.07 g/mol
LogP7.76
Rot. Bonds10

About [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate

[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate (PubChem CID 18960221) has the molecular formula C28H39ClF2O4 and a molecular weight of 513.07 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
PubChem CID18960221
Molecular FormulaC28H39ClF2O4
Molecular Weight513.07 g/mol
Exact Mass512.25
IUPAC Name[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
SMILESCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C28H39ClF2O4/c1-3-5-25(30)27(32)34-21-12-7-18(8-13-21)20-11-16-23(24(29)17-20)19-9-14-22(15-10-19)35-28(33)26(31)6-4-2/h11,16-19,21-22,25-26H,3-10,12-15H2,1-2H3
InChIKeyNLDXUCYUJNHCLI-UHFFFAOYSA-N
XLogP7.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.07
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate with MolForge

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Related Compounds

[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate
CID 56633712
[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
CID 56622443
[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate
CID 54287945
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate
CID 22846796
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate?
The IUPAC name of [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate (CID 18960221) is [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate?
The canonical SMILES for [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate is CCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCC)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate?
The InChIKey is NLDXUCYUJNHCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClF2O4/c1-3-5-25(30)27(32)34-21-12-7-18(8-13-21)20-11-16-23(24(29)17-20)19-9-14-22(15-10-19)35-28(33)26(31)6-4-2/h11,16-19,21-22,25-26H,3-10,12-15H2,1-2H3.
What are the key properties of [4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate?
[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate has a molecular weight of 513.07 g/mol, XLogP of 7.76, 10 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-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate is sourced from PubChem (CID 18960221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).