ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate

C14H17ClN2O3 — CID 135531055

IUPACethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(C)cc1C)=C(O)CCl
InChIInChI=1S/C14H17ClN2O3/c1-4-20-14(19)13(12(18)8-15)17-16-11-6-5-9(2)7-10(11)3/h5-7,18H,4,8H2,1-3H3/b13-12?,17-16+
InChIKeyMWFXWXRROOLMPE-XXCOHAGWSA-N
MW296.75 g/mol
LogP3.96
Rot. Bonds5

About ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135531055) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135531055
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(C)cc1C)=C(O)CCl
InChIInChI=1S/C14H17ClN2O3/c1-4-20-14(19)13(12(18)8-15)17-16-11-6-5-9(2)7-10(11)3/h5-7,18H,4,8H2,1-3H3/b13-12?,17-16+
InChIKeyMWFXWXRROOLMPE-XXCOHAGWSA-N
XLogP3.96
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135531055) is ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc(C)cc1C)=C(O)CCl.
What is the InChIKey of ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is MWFXWXRROOLMPE-XXCOHAGWSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-4-20-14(19)13(12(18)8-15)17-16-11-6-5-9(2)7-10(11)3/h5-7,18H,4,8H2,1-3H3/b13-12?,17-16+.
What are the key properties of ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 296.75 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135531055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).