[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate

C30H39FO5 — CID 56629118

IUPAC[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)CC1
InChIInChI=1S/C30H39FO5/c1-3-5-6-28(31)30(33)36-27-17-11-23(12-18-27)8-7-22-9-15-26(16-10-22)35-29(32)24-13-19-25(20-14-24)34-21-4-2/h9-10,13-16,19-20,23,27-28H,3-8,11-12,17-18,21H2,1-2H3/t23?,27?,28-/m0/s1
InChIKeyWOKPFECSWQXALC-ZSLIBPKHSA-N
MW498.64 g/mol
LogP7.26
Rot. Bonds13

About [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate

[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate (PubChem CID 56629118) has the molecular formula C30H39FO5 and a molecular weight of 498.64 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
PubChem CID56629118
Molecular FormulaC30H39FO5
Molecular Weight498.64 g/mol
Exact Mass498.28
IUPAC Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
SMILESCCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)CC1
InChIInChI=1S/C30H39FO5/c1-3-5-6-28(31)30(33)36-27-17-11-23(12-18-27)8-7-22-9-15-26(16-10-22)35-29(32)24-13-19-25(20-14-24)34-21-4-2/h9-10,13-16,19-20,23,27-28H,3-8,11-12,17-18,21H2,1-2H3/t23?,27?,28-/m0/s1
InChIKeyWOKPFECSWQXALC-ZSLIBPKHSA-N
XLogP7.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 57.26
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] 2-fluoro-4-octoxybenzoate
CID 56619707
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
CID 139775417
[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-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
CID 67912894
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate (CID 56629118) is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate is CCCC[C@H](F)C(=O)OC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)cc3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate?
The InChIKey is WOKPFECSWQXALC-ZSLIBPKHSA-N. The full InChI is InChI=1S/C30H39FO5/c1-3-5-6-28(31)30(33)36-27-17-11-23(12-18-27)8-7-22-9-15-26(16-10-22)35-29(32)24-13-19-25(20-14-24)34-21-4-2/h9-10,13-16,19-20,23,27-28H,3-8,11-12,17-18,21H2,1-2H3/t23?,27?,28-/m0/s1.
What are the key properties of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate?
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate has a molecular weight of 498.64 g/mol, XLogP of 7.26, 13 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] 4-propoxybenzoate is sourced from PubChem (CID 56629118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).