[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

C34H48BrFO3 — CID 56611291

IUPAC[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCC[C@H](C)Oc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Br
InChIInChI=1S/C34H48BrFO3/c1-4-6-8-9-10-25(3)38-33-23-20-29(24-31(33)35)28-18-14-26(15-19-28)12-13-27-16-21-30(22-17-27)39-34(37)32(36)11-7-5-2/h14-15,18-20,23-25,27,30,32H,4-13,16-17,21-22H2,1-3H3/t25-,27?,30?,32-/m0/s1
InChIKeyVDTMVRJDQXWGNF-SUEROFSKSA-N
MW603.66 g/mol
LogP10.42
Rot. Bonds16

About [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56611291) has the molecular formula C34H48BrFO3 and a molecular weight of 603.66 g/mol. Its IUPAC name is [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56611291
Molecular FormulaC34H48BrFO3
Molecular Weight603.66 g/mol
Exact Mass602.28
IUPAC Name[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCC[C@H](C)Oc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Br
InChIInChI=1S/C34H48BrFO3/c1-4-6-8-9-10-25(3)38-33-23-20-29(24-31(33)35)28-18-14-26(15-19-28)12-13-27-16-21-30(22-17-27)39-34(37)32(36)11-7-5-2/h14-15,18-20,23-25,27,30,32H,4-13,16-17,21-22H2,1-3H3/t25-,27?,30?,32-/m0/s1
InChIKeyVDTMVRJDQXWGNF-SUEROFSKSA-N
XLogP10.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate 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-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[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-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[4-[[3-bromo-4-[[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]methoxy]phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624631
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
CID 56619707
[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
CID 56622443

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56611291) is [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCC[C@H](C)Oc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Br.
What is the InChIKey of [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is VDTMVRJDQXWGNF-SUEROFSKSA-N. The full InChI is InChI=1S/C34H48BrFO3/c1-4-6-8-9-10-25(3)38-33-23-20-29(24-31(33)35)28-18-14-26(15-19-28)12-13-27-16-21-30(22-17-27)39-34(37)32(36)11-7-5-2/h14-15,18-20,23-25,27,30,32H,4-13,16-17,21-22H2,1-3H3/t25-,27?,30?,32-/m0/s1.
What are the key properties of [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 603.66 g/mol, XLogP of 10.42, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56611291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).