ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate

C13H15ClN2O3 — CID 135504816

IUPACethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(C)cc1)=C(/O)CCl
InChIInChI=1S/C13H15ClN2O3/c1-3-19-13(18)12(11(17)8-14)16-15-10-6-4-9(2)5-7-10/h4-7,17H,3,8H2,1-2H3/b12-11-,16-15+
InChIKeyPODUAUDTPYQQQX-YOPQAMBCSA-N
MW282.73 g/mol
LogP3.65
Rot. Bonds5

About ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate

ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate (PubChem CID 135504816) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
PubChem CID135504816
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Nameethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(C)cc1)=C(/O)CCl
InChIInChI=1S/C13H15ClN2O3/c1-3-19-13(18)12(11(17)8-14)16-15-10-6-4-9(2)5-7-10/h4-7,17H,3,8H2,1-2H3/b12-11-,16-15+
InChIKeyPODUAUDTPYQQQX-YOPQAMBCSA-N
XLogP3.65
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.65
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 (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135531055
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
CID 139071402
ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877
methyl (Z)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135761135
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 (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 135475573
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 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate (CID 135504816) is ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccc(C)cc1)=C(/O)CCl.
What is the InChIKey of ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate?
The InChIKey is PODUAUDTPYQQQX-YOPQAMBCSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-19-13(18)12(11(17)8-14)16-15-10-6-4-9(2)5-7-10/h4-7,17H,3,8H2,1-2H3/b12-11-,16-15+.
What are the key properties of ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate?
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate has a molecular weight of 282.73 g/mol, XLogP of 3.65, 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-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135504816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).