ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate

C18H17ClN2O3 — CID 135555347

IUPACethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(-c2ccccc2)cc1)=C(\O)CCl
InChIInChI=1S/C18H17ClN2O3/c1-2-24-18(23)17(16(22)12-19)21-20-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,22H,2,12H2,1H3/b17-16+,21-20+
InChIKeyGTTJYUVVNXVIBT-HIASSRJUSA-N
MW344.80 g/mol
LogP5.01
Rot. Bonds6

About ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate

ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate (PubChem CID 135555347) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
PubChem CID135555347
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Nameethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(-c2ccccc2)cc1)=C(\O)CCl
InChIInChI=1S/C18H17ClN2O3/c1-2-24-18(23)17(16(22)12-19)21-20-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,22H,2,12H2,1H3/b17-16+,21-20+
InChIKeyGTTJYUVVNXVIBT-HIASSRJUSA-N
XLogP5.01
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.80
LogP ≤ 55.01
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
methyl (Z)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135761135
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
CID 139071402
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 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877
ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135531055
ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 135475573
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate (CID 135555347) is ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccc(-c2ccccc2)cc1)=C(\O)CCl.
What is the InChIKey of ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate?
The InChIKey is GTTJYUVVNXVIBT-HIASSRJUSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-2-24-18(23)17(16(22)12-19)21-20-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,22H,2,12H2,1H3/b17-16+,21-20+.
What are the key properties of ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate?
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate has a molecular weight of 344.80 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135555347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).