methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate

C20H16F3NO4 — CID 135449885

IUPACmethyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(/O)c1ccc(C)cc1
InChIInChI=1S/C20H16F3NO4/c1-12-7-9-13(10-8-12)17(25)15(18(26)20(21,22)23)11-24-16-6-4-3-5-14(16)19(27)28-2/h3-11,25H,1-2H3/b17-15-,24-11+
InChIKeyQIMYEJSPOVANMQ-UZEYZQGUSA-N
MW391.35 g/mol
LogP4.58
Rot. Bonds5

About methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate

methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate (PubChem CID 135449885) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
PubChem CID135449885
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Namemethyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(/O)c1ccc(C)cc1
InChIInChI=1S/C20H16F3NO4/c1-12-7-9-13(10-8-12)17(25)15(18(26)20(21,22)23)11-24-16-6-4-3-5-14(16)19(27)28-2/h3-11,25H,1-2H3/b17-15-,24-11+
InChIKeyQIMYEJSPOVANMQ-UZEYZQGUSA-N
XLogP4.58
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.58
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'}

Analyze methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate with MolForge

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Related Compounds

1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 135496700
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
methyl 2-(2,2-diphenylethylideneamino)benzoate
CID 54471111
(Z)-1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135529614
3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135461630
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one
CID 135481196
[2-(benzylideneamino)phenyl]-(4-methylphenyl)methanone
CID 5097499
methyl 2-[(cyanoamino)methylideneamino]benzoate
CID 12683019
methyl 2-[methyl-(4-methylbenzoyl)amino]benzoate
CID 20787954
methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
CID 4062869
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate (CID 135449885) is methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate is COC(=O)c1ccccc1/N=C/C(C(=O)C(F)(F)F)=C(/O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate?
The InChIKey is QIMYEJSPOVANMQ-UZEYZQGUSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-12-7-9-13(10-8-12)17(25)15(18(26)20(21,22)23)11-24-16-6-4-3-5-14(16)19(27)28-2/h3-11,25H,1-2H3/b17-15-,24-11+.
What are the key properties of methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate?
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate has a molecular weight of 391.35 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate is sourced from PubChem (CID 135449885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).