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

C37H52F2O5 — CID 56618678

IUPAC[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)c(F)c1
InChIInChI=1S/C37H52F2O5/c1-3-5-7-8-9-10-11-12-26-42-32-24-25-33(35(39)27-32)36(40)43-30-20-16-28(17-21-30)14-15-29-18-22-31(23-19-29)44-37(41)34(38)13-6-4-2/h16-17,20-21,24-25,27,29,31,34H,3-15,18-19,22-23,26H2,1-2H3/t29?,31?,34-/m0/s1
InChIKeyOCSLZXFKBMCWQP-QPXMQMQXSA-N
MW614.81 g/mol
LogP10.13
Rot. Bonds20

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

[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate (PubChem CID 56618678) has the molecular formula C37H52F2O5 and a molecular weight of 614.81 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
PubChem CID56618678
Molecular FormulaC37H52F2O5
Molecular Weight614.81 g/mol
Exact Mass614.38
IUPAC Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)c(F)c1
InChIInChI=1S/C37H52F2O5/c1-3-5-7-8-9-10-11-12-26-42-32-24-25-33(35(39)27-32)36(40)43-30-20-16-28(17-21-30)14-15-29-18-22-31(23-19-29)44-37(41)34(38)13-6-4-2/h16-17,20-21,24-25,27,29,31,34H,3-15,18-19,22-23,26H2,1-2H3/t29?,31?,34-/m0/s1
InChIKeyOCSLZXFKBMCWQP-QPXMQMQXSA-N
XLogP10.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-propoxybenzoate
CID 56629118
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
CID 56607554
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[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
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate?
The IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate (CID 56618678) is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate.
What is the SMILES notation for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate?
The canonical SMILES for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)c(F)c1.
What is the InChIKey of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate?
The InChIKey is OCSLZXFKBMCWQP-QPXMQMQXSA-N. The full InChI is InChI=1S/C37H52F2O5/c1-3-5-7-8-9-10-11-12-26-42-32-24-25-33(35(39)27-32)36(40)43-30-20-16-28(17-21-30)14-15-29-18-22-31(23-19-29)44-37(41)34(38)13-6-4-2/h16-17,20-21,24-25,27,29,31,34H,3-15,18-19,22-23,26H2,1-2H3/t29?,31?,34-/m0/s1.
What are the key properties of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate?
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate has a molecular weight of 614.81 g/mol, XLogP of 10.13, 20 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-decoxy-2-fluorobenzoate is sourced from PubChem (CID 56618678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).