ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate

C18H14F3N3O5S — CID 135469848

IUPACethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(SC(F)(F)F)cc1)=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14F3N3O5S/c1-2-29-17(26)15(16(25)11-3-7-13(8-4-11)24(27)28)23-22-12-5-9-14(10-6-12)30-18(19,20)21/h3-10,25H,2H2,1H3/b16-15+,23-22+
InChIKeyRQFUVZJOGRDYMH-ALFBEORRSA-N
MW441.39 g/mol
LogP5.78
Rot. Bonds7

About ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate

ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate (PubChem CID 135469848) has the molecular formula C18H14F3N3O5S and a molecular weight of 441.39 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate
PubChem CID135469848
Molecular FormulaC18H14F3N3O5S
Molecular Weight441.39 g/mol
Exact Mass441.06
IUPAC Nameethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(SC(F)(F)F)cc1)=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14F3N3O5S/c1-2-29-17(26)15(16(25)11-3-7-13(8-4-11)24(27)28)23-22-12-5-9-14(10-6-12)30-18(19,20)21/h3-10,25H,2H2,1H3/b16-15+,23-22+
InChIKeyRQFUVZJOGRDYMH-ALFBEORRSA-N
XLogP5.78
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
diethyl 5-[[(Z)-3-ethoxy-1-hydroxy-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135475581
(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-nitrophenyl)diazenyl]but-3-en-2-one
CID 135429787
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
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
copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
CID 58773938
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 (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate (CID 135469848) is ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate is CCOC(=O)C(/N=N/c1ccc(SC(F)(F)F)cc1)=C(\O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate?
The InChIKey is RQFUVZJOGRDYMH-ALFBEORRSA-N. The full InChI is InChI=1S/C18H14F3N3O5S/c1-2-29-17(26)15(16(25)11-3-7-13(8-4-11)24(27)28)23-22-12-5-9-14(10-6-12)30-18(19,20)21/h3-10,25H,2H2,1H3/b16-15+,23-22+.
What are the key properties of ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate?
ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate has a molecular weight of 441.39 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-3-(4-nitrophenyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]diazenyl]prop-2-enoate is sourced from PubChem (CID 135469848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).