[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate

C28H34F2O5 — CID 56612332

IUPAC[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OC)c(F)c3)cc2)CC1
InChIInChI=1S/C28H34F2O5/c1-3-4-5-24(29)28(32)35-23-15-10-20(11-16-23)7-6-19-8-13-22(14-9-19)34-27(31)21-12-17-26(33-2)25(30)18-21/h8-9,12-14,17-18,20,23-24H,3-7,10-11,15-16H2,1-2H3/t20?,23?,24-/m0/s1
InChIKeyMROPTYSIWXZUKM-BOYUCYPVSA-N
MW488.57 g/mol
LogP6.62
Rot. Bonds11

About [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate

[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate (PubChem CID 56612332) has the molecular formula C28H34F2O5 and a molecular weight of 488.57 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
PubChem CID56612332
Molecular FormulaC28H34F2O5
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OC)c(F)c3)cc2)CC1
InChIInChI=1S/C28H34F2O5/c1-3-4-5-24(29)28(32)35-23-15-10-20(11-16-23)7-6-19-8-13-22(14-9-19)34-27(31)21-12-17-26(33-2)25(30)18-21/h8-9,12-14,17-18,20,23-24H,3-7,10-11,15-16H2,1-2H3/t20?,23?,24-/m0/s1
InChIKeyMROPTYSIWXZUKM-BOYUCYPVSA-N
XLogP6.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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] 2-fluoro-4-octoxybenzoate
CID 56619707
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611291

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate (CID 56612332) is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate is CCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OC)c(F)c3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is MROPTYSIWXZUKM-BOYUCYPVSA-N. The full InChI is InChI=1S/C28H34F2O5/c1-3-4-5-24(29)28(32)35-23-15-10-20(11-16-23)7-6-19-8-13-22(14-9-19)34-27(31)21-12-17-26(33-2)25(30)18-21/h8-9,12-14,17-18,20,23-24H,3-7,10-11,15-16H2,1-2H3/t20?,23?,24-/m0/s1.
What are the key properties of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate?
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 488.57 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 56612332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).