[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate

C39H48N2O7 — CID 102573197

IUPAC[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H48N2O7/c1-4-6-7-12-15-30(3)47-38(43)32-18-24-36(25-19-32)48-39(44)31-16-20-33(21-17-31)40-41-34-22-26-35(27-23-34)45-28-13-10-8-9-11-14-29-46-37(42)5-2/h5,16-27,30H,2,4,6-15,28-29H2,1,3H3/b41-40+/t30-/m0/s1
InChIKeyFOFWSTCHWXLBPE-YPZNKOGSSA-N
MW656.82 g/mol
LogP10.29
Rot. Bonds22

About [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate (PubChem CID 102573197) has the molecular formula C39H48N2O7 and a molecular weight of 656.82 g/mol. Its IUPAC name is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
PubChem CID102573197
Molecular FormulaC39H48N2O7
Molecular Weight656.82 g/mol
Exact Mass656.35
IUPAC Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H48N2O7/c1-4-6-7-12-15-30(3)47-38(43)32-18-24-36(25-19-32)48-39(44)31-16-20-33(21-17-31)40-41-34-22-26-35(27-23-34)45-28-13-10-8-9-11-14-29-46-37(42)5-2/h5,16-27,30H,2,4,6-15,28-29H2,1,3H3/b41-40+/t30-/m0/s1
InChIKeyFOFWSTCHWXLBPE-YPZNKOGSSA-N
XLogP10.29
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate with MolForge

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Related Compounds

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate
CID 132540686
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
[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-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate?
The IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate (CID 102573197) is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate.
What is the SMILES notation for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate?
The canonical SMILES for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate is C=CC(=O)OCCCCCCCCOc1ccc(/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-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate?
The InChIKey is FOFWSTCHWXLBPE-YPZNKOGSSA-N. The full InChI is InChI=1S/C39H48N2O7/c1-4-6-7-12-15-30(3)47-38(43)32-18-24-36(25-19-32)48-39(44)31-16-20-33(21-17-31)40-41-34-22-26-35(27-23-34)45-28-13-10-8-9-11-14-29-46-37(42)5-2/h5,16-27,30H,2,4,6-15,28-29H2,1,3H3/b41-40+/t30-/m0/s1.
What are the key properties of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate?
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate has a molecular weight of 656.82 g/mol, XLogP of 10.29, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate is sourced from PubChem (CID 102573197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).