[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate

C35H44N2O5 — CID 139745345

IUPAC[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
SMILESCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H44N2O5/c1-4-6-8-10-12-26-40-32-24-20-31(21-25-32)37-36-30-18-14-28(15-19-30)35(39)42-33-22-16-29(17-23-33)34(38)41-27(3)13-11-9-7-5-2/h14-25,27H,4-13,26H2,1-3H3/b37-36+/t27-/m0/s1
InChIKeyACBDFLCFFGJXRY-MTAUIMSBSA-N
MW572.75 g/mol
LogP10.19
Rot. Bonds18

About [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate (PubChem CID 139745345) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
PubChem CID139745345
Molecular FormulaC35H44N2O5
Molecular Weight572.75 g/mol
Exact Mass572.33
IUPAC Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
SMILESCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H44N2O5/c1-4-6-8-10-12-26-40-32-24-20-31(21-25-32)37-36-30-18-14-28(15-19-30)35(39)42-33-22-16-29(17-23-33)34(38)41-27(3)13-11-9-7-5-2/h14-25,27H,4-13,26H2,1-3H3/b37-36+/t27-/m0/s1
InChIKeyACBDFLCFFGJXRY-MTAUIMSBSA-N
XLogP10.19
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Analyze [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate 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-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 102573197
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate?
The IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate (CID 139745345) is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate?
The canonical SMILES for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate is CCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate?
The InChIKey is ACBDFLCFFGJXRY-MTAUIMSBSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-4-6-8-10-12-26-40-32-24-20-31(21-25-32)37-36-30-18-14-28(15-19-30)35(39)42-33-22-16-29(17-23-33)34(38)41-27(3)13-11-9-7-5-2/h14-25,27H,4-13,26H2,1-3H3/b37-36+/t27-/m0/s1.
What are the key properties of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate?
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate has a molecular weight of 572.75 g/mol, XLogP of 10.19, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 139745345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).