[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate

C34H43FN2O3 — CID 139745365

IUPAC[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate
SMILESCCCCCCCOc1ccc(/N=N/c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1F
InChIInChI=1S/C34H43FN2O3/c1-4-6-8-10-12-24-39-33-23-22-31(25-32(33)35)37-36-30-20-18-28(19-21-30)27-14-16-29(17-15-27)34(38)40-26(3)13-11-9-7-5-2/h14-23,25-26H,4-13,24H2,1-3H3/b37-36+/t26-/m0/s1
InChIKeyRKPMJSQXJFEONH-LNMKRNKHSA-N
MW546.73 g/mol
LogP10.77
Rot. Bonds17

About [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate

[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate (PubChem CID 139745365) has the molecular formula C34H43FN2O3 and a molecular weight of 546.73 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate
PubChem CID139745365
Molecular FormulaC34H43FN2O3
Molecular Weight546.73 g/mol
Exact Mass546.33
IUPAC Name[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate
SMILESCCCCCCCOc1ccc(/N=N/c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1F
InChIInChI=1S/C34H43FN2O3/c1-4-6-8-10-12-24-39-33-23-22-31(25-32(33)35)37-36-30-20-18-28(19-21-30)27-14-16-29(17-15-27)34(38)40-26(3)13-11-9-7-5-2/h14-23,25-26H,4-13,24H2,1-3H3/b37-36+/t26-/m0/s1
InChIKeyRKPMJSQXJFEONH-LNMKRNKHSA-N
XLogP10.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate with MolForge

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Related Compounds

[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
CID 100973030
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 102518916
[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 77380178
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate?
The IUPAC name of [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate (CID 139745365) is [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate.
What is the SMILES notation for [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate?
The canonical SMILES for [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate is CCCCCCCOc1ccc(/N=N/c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1F.
What is the InChIKey of [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate?
The InChIKey is RKPMJSQXJFEONH-LNMKRNKHSA-N. The full InChI is InChI=1S/C34H43FN2O3/c1-4-6-8-10-12-24-39-33-23-22-31(25-32(33)35)37-36-30-20-18-28(19-21-30)27-14-16-29(17-15-27)34(38)40-26(3)13-11-9-7-5-2/h14-23,25-26H,4-13,24H2,1-3H3/b37-36+/t26-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate?
[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate has a molecular weight of 546.73 g/mol, XLogP of 10.77, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate is sourced from PubChem (CID 139745365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).