ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate

C18H17N3O5 — CID 135417170

IUPACethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(-c2ccccc2)cc1[N+](=O)[O-])=C(\C)O
InChIInChI=1S/C18H17N3O5/c1-3-26-18(23)17(12(2)22)20-19-15-10-9-14(11-16(15)21(24)25)13-7-5-4-6-8-13/h4-11,22H,3H2,1-2H3/b17-12-,20-19+
InChIKeyCGYGPJYWYUHWRY-QLJNEMMGSA-N
MW355.35 g/mol
LogP4.70
Rot. Bonds6

About ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate

ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate (PubChem CID 135417170) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
PubChem CID135417170
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Nameethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(-c2ccccc2)cc1[N+](=O)[O-])=C(\C)O
InChIInChI=1S/C18H17N3O5/c1-3-26-18(23)17(12(2)22)20-19-15-10-9-14(11-16(15)21(24)25)13-7-5-4-6-8-13/h4-11,22H,3H2,1-2H3/b17-12-,20-19+
InChIKeyCGYGPJYWYUHWRY-QLJNEMMGSA-N
XLogP4.70
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135492823
ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660
ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135516380
ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135480246
ethyl (Z)-2-[[2-[3-[2-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]-2-hydroxypropoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135464556
ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 137287562
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate (CID 135417170) is ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccc(-c2ccccc2)cc1[N+](=O)[O-])=C(\C)O.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate?
The InChIKey is CGYGPJYWYUHWRY-QLJNEMMGSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-3-26-18(23)17(12(2)22)20-19-15-10-9-14(11-16(15)21(24)25)13-7-5-4-6-8-13/h4-11,22H,3H2,1-2H3/b17-12-,20-19+.
What are the key properties of ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate?
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate has a molecular weight of 355.35 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135417170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).