ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate

C12H11ClFN3O5 — CID 135516380

IUPACethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(F)cc1[N+](=O)[O-])=C(O)CCl
InChIInChI=1S/C12H11ClFN3O5/c1-2-22-12(19)11(10(18)6-13)16-15-8-4-3-7(14)5-9(8)17(20)21/h3-5,18H,2,6H2,1H3/b11-10?,16-15+
InChIKeyMSEAEHOPJUGTAQ-KLHAKCPMSA-N
MW331.69 g/mol
LogP3.39
Rot. Bonds6

About ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135516380) has the molecular formula C12H11ClFN3O5 and a molecular weight of 331.69 g/mol. Its IUPAC name is ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135516380
Molecular FormulaC12H11ClFN3O5
Molecular Weight331.69 g/mol
Exact Mass331.04
IUPAC Nameethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(F)cc1[N+](=O)[O-])=C(O)CCl
InChIInChI=1S/C12H11ClFN3O5/c1-2-22-12(19)11(10(18)6-13)16-15-8-4-3-7(14)5-9(8)17(20)21/h3-5,18H,2,6H2,1H3/b11-10?,16-15+
InChIKeyMSEAEHOPJUGTAQ-KLHAKCPMSA-N
XLogP3.39
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.39
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': '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-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135492823
ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135531055
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 137287562
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135516380) is ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc(F)cc1[N+](=O)[O-])=C(O)CCl.
What is the InChIKey of ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is MSEAEHOPJUGTAQ-KLHAKCPMSA-N. The full InChI is InChI=1S/C12H11ClFN3O5/c1-2-22-12(19)11(10(18)6-13)16-15-8-4-3-7(14)5-9(8)17(20)21/h3-5,18H,2,6H2,1H3/b11-10?,16-15+.
What are the key properties of ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 331.69 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135516380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).