ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate

C17H14Cl2N2O3 — CID 122366224

IUPACethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2O3/c1-2-24-16(22)15(21-20)17(23,11-3-7-13(18)8-4-11)12-5-9-14(19)10-6-12/h3-10,23H,2H2,1H3
InChIKeyUXCMIQUEIWLWLL-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.46
Rot. Bonds5

About ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate

ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate (PubChem CID 122366224) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
PubChem CID122366224
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Nameethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2O3/c1-2-24-16(22)15(21-20)17(23,11-3-7-13(18)8-4-11)12-5-9-14(19)10-6-12/h3-10,23H,2H2,1H3
InChIKeyUXCMIQUEIWLWLL-UHFFFAOYSA-N
XLogP3.46
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate
CID 164683903
4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate
CID 102169704
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate
CID 164665336
ethyl 4,5-bis(4-chlorophenyl)-4-hydroxy-5-oxopentanoate
CID 10667517
ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
CID 15273554
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
4-(4-chlorophenyl)-2,4-dimethylpentan-2-ol
CID 12969771
potassium 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 102059899
ethyl 3-(4-chlorophenyl)-3-(diethylamino)butanoate
CID 64539061

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate?
The IUPAC name of ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate (CID 122366224) is ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate?
The canonical SMILES for ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate is CCOC(=O)C(=[N+]=[N-])C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate?
The InChIKey is UXCMIQUEIWLWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c1-2-24-16(22)15(21-20)17(23,11-3-7-13(18)8-4-11)12-5-9-14(19)10-6-12/h3-10,23H,2H2,1H3.
What are the key properties of ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate?
ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate has a molecular weight of 365.22 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate is sourced from PubChem (CID 122366224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).