ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate

C12H10F3N3O5 — CID 135526846

IUPACethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1)=C(/O)C(F)(F)F
InChIInChI=1S/C12H10F3N3O5/c1-2-23-11(20)9(10(19)12(13,14)15)17-16-7-3-5-8(6-4-7)18(21)22/h3-6,19H,2H2,1H3/b10-9-,17-16+
InChIKeyWXBFOCQEULLKTQ-WXYFSRDHSA-N
MW333.22 g/mol
LogP3.57
Rot. Bonds5

About ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate (PubChem CID 135526846) has the molecular formula C12H10F3N3O5 and a molecular weight of 333.22 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
PubChem CID135526846
Molecular FormulaC12H10F3N3O5
Molecular Weight333.22 g/mol
Exact Mass333.06
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1)=C(/O)C(F)(F)F
InChIInChI=1S/C12H10F3N3O5/c1-2-23-11(20)9(10(19)12(13,14)15)17-16-7-3-5-8(6-4-7)18(21)22/h3-6,19H,2H2,1H3/b10-9-,17-16+
InChIKeyWXBFOCQEULLKTQ-WXYFSRDHSA-N
XLogP3.57
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.57
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 (Z)-4,4,4-trifluoro-2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135475549
ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 163256017
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate
CID 135469848
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135496067
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135528440
ethyl 4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135426520
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006
(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-nitrophenyl)diazenyl]but-3-en-2-one
CID 135429787

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate (CID 135526846) is ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1)=C(/O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate?
The InChIKey is WXBFOCQEULLKTQ-WXYFSRDHSA-N. The full InChI is InChI=1S/C12H10F3N3O5/c1-2-23-11(20)9(10(19)12(13,14)15)17-16-7-3-5-8(6-4-7)18(21)22/h3-6,19H,2H2,1H3/b10-9-,17-16+.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate has a molecular weight of 333.22 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135526846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).