[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

C27H34ClFO3 — CID 56609631

IUPAC[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(-c3ccc(OC)c(Cl)c3)cc2)CC1
InChIInChI=1S/C27H34ClFO3/c1-3-4-5-25(29)27(30)32-23-15-10-20(11-16-23)7-6-19-8-12-21(13-9-19)22-14-17-26(31-2)24(28)18-22/h8-9,12-14,17-18,20,23,25H,3-7,10-11,15-16H2,1-2H3/t20?,23?,25-/m0/s1
InChIKeyBBQNFEJQFVSWTB-QNAFOZIXSA-N
MW461.02 g/mol
LogP7.58
Rot. Bonds10

About [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56609631) has the molecular formula C27H34ClFO3 and a molecular weight of 461.02 g/mol. Its IUPAC name is [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56609631
Molecular FormulaC27H34ClFO3
Molecular Weight461.02 g/mol
Exact Mass460.22
IUPAC Name[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(-c3ccc(OC)c(Cl)c3)cc2)CC1
InChIInChI=1S/C27H34ClFO3/c1-3-4-5-25(29)27(30)32-23-15-10-20(11-16-23)7-6-19-8-12-21(13-9-19)22-14-17-26(31-2)24(28)18-22/h8-9,12-14,17-18,20,23,25H,3-7,10-11,15-16H2,1-2H3/t20?,23?,25-/m0/s1
InChIKeyBBQNFEJQFVSWTB-QNAFOZIXSA-N
XLogP7.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.02
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate with MolForge

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Related Compounds

[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611291
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
CID 56622443
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
CID 56607554
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
CID 56619707

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56609631) is [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(-c3ccc(OC)c(Cl)c3)cc2)CC1.
What is the InChIKey of [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is BBQNFEJQFVSWTB-QNAFOZIXSA-N. The full InChI is InChI=1S/C27H34ClFO3/c1-3-4-5-25(29)27(30)32-23-15-10-20(11-16-23)7-6-19-8-12-21(13-9-19)22-14-17-26(31-2)24(28)18-22/h8-9,12-14,17-18,20,23,25H,3-7,10-11,15-16H2,1-2H3/t20?,23?,25-/m0/s1.
What are the key properties of [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 461.02 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56609631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).