ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate

C24H40Cl3N3O3 — CID 139249998

IUPACethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(NC(=O)C(Cl)(Cl)Cl)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C24H40Cl3N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(29-23(32)24(25,26)27)21(30-28)22(31)33-4-2/h11-12,20H,3-10,13-19H2,1-2H3,(H,29,32)/b12-11+
InChIKeyJJTCIZNGFLPEAN-VAWYXSNFSA-N
MW524.96 g/mol
LogP7.11
Rot. Bonds19

About ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate

ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate (PubChem CID 139249998) has the molecular formula C24H40Cl3N3O3 and a molecular weight of 524.96 g/mol. Its IUPAC name is ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate
PubChem CID139249998
Molecular FormulaC24H40Cl3N3O3
Molecular Weight524.96 g/mol
Exact Mass523.21
IUPAC Nameethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(NC(=O)C(Cl)(Cl)Cl)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C24H40Cl3N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(29-23(32)24(25,26)27)21(30-28)22(31)33-4-2/h11-12,20H,3-10,13-19H2,1-2H3,(H,29,32)/b12-11+
InChIKeyJJTCIZNGFLPEAN-VAWYXSNFSA-N
XLogP7.11
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate
CID 85421418
ethyl (2E,3R)-2-[(4-fluorophenyl)methylidene]-3-[(2,2,2-trichloroacetyl)amino]octanoate
CID 46868020
ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate
CID 141478771
(Z,2S)-2-methyloctadec-9-enoyl chloride
CID 129408802
(E)-2-methyloctadec-9-enamide
CID 19371032
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861
(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
CID 139916190
(Z)-2-(octadecanoylamino)docos-13-enamide
CID 175456361
[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate
CID 11388980
ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
CID 163211711
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
1-hydroxyheptadec-8-enylcarbamic acid
CID 154491976

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate?
The IUPAC name of ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate (CID 139249998) is ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate.
What is the SMILES notation for ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate?
The canonical SMILES for ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate is CCCCCCCC/C=C/CCCCCCCC(NC(=O)C(Cl)(Cl)Cl)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate?
The InChIKey is JJTCIZNGFLPEAN-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H40Cl3N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(29-23(32)24(25,26)27)21(30-28)22(31)33-4-2/h11-12,20H,3-10,13-19H2,1-2H3,(H,29,32)/b12-11+.
What are the key properties of ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate?
ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate has a molecular weight of 524.96 g/mol, XLogP of 7.11, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate is sourced from PubChem (CID 139249998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).