ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate

C12H9Cl2F3N2O3 — CID 135496067

IUPACethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc(Cl)ccc1Cl)=C(O)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3N2O3/c1-2-22-11(21)9(10(20)12(15,16)17)19-18-8-5-6(13)3-4-7(8)14/h3-5,20H,2H2,1H3/b10-9?,19-18+
InChIKeyFWNBGESIMCHWDW-ORKIXOJQSA-N
MW357.12 g/mol
LogP4.97
Rot. Bonds4

About ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate

ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate (PubChem CID 135496067) has the molecular formula C12H9Cl2F3N2O3 and a molecular weight of 357.12 g/mol. Its IUPAC name is ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
PubChem CID135496067
Molecular FormulaC12H9Cl2F3N2O3
Molecular Weight357.12 g/mol
Exact Mass355.99
IUPAC Nameethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc(Cl)ccc1Cl)=C(O)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3N2O3/c1-2-22-11(21)9(10(20)12(15,16)17)19-18-8-5-6(13)3-4-7(8)14/h3-5,20H,2H2,1H3/b10-9?,19-18+
InChIKeyFWNBGESIMCHWDW-ORKIXOJQSA-N
XLogP4.97
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 54.97
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135466353
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
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
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)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate (CID 135496067) is ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1cc(Cl)ccc1Cl)=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The InChIKey is FWNBGESIMCHWDW-ORKIXOJQSA-N. The full InChI is InChI=1S/C12H9Cl2F3N2O3/c1-2-22-11(21)9(10(20)12(15,16)17)19-18-8-5-6(13)3-4-7(8)14/h3-5,20H,2H2,1H3/b10-9?,19-18+.
What are the key properties of ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate has a molecular weight of 357.12 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate is sourced from PubChem (CID 135496067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).