ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate

C12H12Cl2N2O3 — CID 135583221

IUPACethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(Cl)cc1)=C(/O)CCl
InChIInChI=1S/C12H12Cl2N2O3/c1-2-19-12(18)11(10(17)7-13)16-15-9-5-3-8(14)4-6-9/h3-6,17H,2,7H2,1H3/b11-10-,16-15+
InChIKeyNLGUSZPVTABNKR-JXNPCESCSA-N
MW303.15 g/mol
LogP4.00
Rot. Bonds5

About ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135583221) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135583221
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Nameethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(Cl)cc1)=C(/O)CCl
InChIInChI=1S/C12H12Cl2N2O3/c1-2-19-12(18)11(10(17)7-13)16-15-9-5-3-8(14)4-6-9/h3-6,17H,2,7H2,1H3/b11-10-,16-15+
InChIKeyNLGUSZPVTABNKR-JXNPCESCSA-N
XLogP4.00
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 54.00
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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Related Compounds

ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
CID 139071402
ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135531055
ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135492823
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 135475573

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135583221) is ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc(Cl)cc1)=C(/O)CCl.
What is the InChIKey of ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is NLGUSZPVTABNKR-JXNPCESCSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-2-19-12(18)11(10(17)7-13)16-15-9-5-3-8(14)4-6-9/h3-6,17H,2,7H2,1H3/b11-10-,16-15+.
What are the key properties of ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 303.15 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135583221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).