[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate

C24H30N2O5 — CID 101367383

IUPAC[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
SMILESCCCCCCOc1ccc(/N=N/c2ccc(C(=O)O[C@H](C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H30N2O5/c1-4-6-7-8-17-30-22-15-13-21(14-16-22)26-25-20-11-9-19(10-12-20)24(28)31-18(3)23(27)29-5-2/h9-16,18H,4-8,17H2,1-3H3/b26-25+/t18-/m1/s1
InChIKeyLZILDIANJBLFCC-IRCXXISZSA-N
MW426.51 g/mol
LogP6.17
Rot. Bonds12

About [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate

[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate (PubChem CID 101367383) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
PubChem CID101367383
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
SMILESCCCCCCOc1ccc(/N=N/c2ccc(C(=O)O[C@H](C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H30N2O5/c1-4-6-7-8-17-30-22-15-13-21(14-16-22)26-25-20-11-9-19(10-12-20)24(28)31-18(3)23(27)29-5-2/h9-16,18H,4-8,17H2,1-3H3/b26-25+/t18-/m1/s1
InChIKeyLZILDIANJBLFCC-IRCXXISZSA-N
XLogP6.17
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.17
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'}

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Related Compounds

[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
[4-[(2R)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-[[2,6-dimethyl-4-(10-prop-2-enoyloxydecoxy)phenyl]diazenyl]benzoate
CID 132540686

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate?
The IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate (CID 101367383) is [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate?
The canonical SMILES for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate is CCCCCCOc1ccc(/N=N/c2ccc(C(=O)O[C@H](C)C(=O)OCC)cc2)cc1.
What is the InChIKey of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate?
The InChIKey is LZILDIANJBLFCC-IRCXXISZSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-6-7-8-17-30-22-15-13-21(14-16-22)26-25-20-11-9-19(10-12-20)24(28)31-18(3)23(27)29-5-2/h9-16,18H,4-8,17H2,1-3H3/b26-25+/t18-/m1/s1.
What are the key properties of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate?
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate has a molecular weight of 426.51 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 101367383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).