ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate

C20H15ClF3NO4 — CID 135672118

IUPACethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Cl)cc1C(=O)c1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C20H15ClF3NO4/c1-2-29-19(28)15(18(27)20(22,23)24)11-25-16-9-8-13(21)10-14(16)17(26)12-6-4-3-5-7-12/h3-11,27H,2H2,1H3/b18-15+,25-11+
InChIKeyHEQQRBQKSJLWTI-KPUFISACSA-N
MW425.79 g/mol
LogP5.21
Rot. Bonds6

About ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate

ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate (PubChem CID 135672118) has the molecular formula C20H15ClF3NO4 and a molecular weight of 425.79 g/mol. Its IUPAC name is ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
PubChem CID135672118
Molecular FormulaC20H15ClF3NO4
Molecular Weight425.79 g/mol
Exact Mass425.06
IUPAC Nameethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Cl)cc1C(=O)c1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C20H15ClF3NO4/c1-2-29-19(28)15(18(27)20(22,23)24)11-25-16-9-8-13(21)10-14(16)17(26)12-6-4-3-5-7-12/h3-11,27H,2H2,1H3/b18-15+,25-11+
InChIKeyHEQQRBQKSJLWTI-KPUFISACSA-N
XLogP5.21
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate
CID 176977131
methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate
CID 135532942
[5-chloro-2-[(3-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 23766024
ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 137182361
[5-chloro-2-[(4-chlorophenyl)diazenyl]phenyl]-phenylmethanone
CID 102337066
methyl N-(2-benzoyl-4-chlorophenyl)benzenecarboximidate
CID 139227476
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135414504
ethyl (Z)-2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135466353
ethyl 2-[(2,5-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135496067
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173452048

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate (CID 135672118) is ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/c1ccc(Cl)cc1C(=O)c1ccccc1)=C(/O)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The InChIKey is HEQQRBQKSJLWTI-KPUFISACSA-N. The full InChI is InChI=1S/C20H15ClF3NO4/c1-2-29-19(28)15(18(27)20(22,23)24)11-25-16-9-8-13(21)10-14(16)17(26)12-6-4-3-5-7-12/h3-11,27H,2H2,1H3/b18-15+,25-11+.
What are the key properties of ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate has a molecular weight of 425.79 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate is sourced from PubChem (CID 135672118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).