methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate

C20H17BrClNO3 — CID 57189187

IUPACmethyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate
SMILESCOC(=O)c1cccc(/N=C2\CC(=O)CC(c3ccc(Cl)cc3)C2)c1Br
InChIInChI=1S/C20H17BrClNO3/c1-26-20(25)17-3-2-4-18(19(17)21)23-15-9-13(10-16(24)11-15)12-5-7-14(22)8-6-12/h2-8,13H,9-11H2,1H3/b23-15-
InChIKeyHTNIMTXUWMKJAM-HAHDFKILSA-N
MW434.72 g/mol
LogP5.50
Rot. Bonds3

About methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate

methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate (PubChem CID 57189187) has the molecular formula C20H17BrClNO3 and a molecular weight of 434.72 g/mol. Its IUPAC name is methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate
PubChem CID57189187
Molecular FormulaC20H17BrClNO3
Molecular Weight434.72 g/mol
Exact Mass433.01
IUPAC Namemethyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate
SMILESCOC(=O)c1cccc(/N=C2\CC(=O)CC(c3ccc(Cl)cc3)C2)c1Br
InChIInChI=1S/C20H17BrClNO3/c1-26-20(25)17-3-2-4-18(19(17)21)23-15-9-13(10-16(24)11-15)12-5-7-14(22)8-6-12/h2-8,13H,9-11H2,1H3/b23-15-
InChIKeyHTNIMTXUWMKJAM-HAHDFKILSA-N
XLogP5.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.72
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate?
The IUPAC name of methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate (CID 57189187) is methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate.
What is the SMILES notation for methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate?
The canonical SMILES for methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate is COC(=O)c1cccc(/N=C2\CC(=O)CC(c3ccc(Cl)cc3)C2)c1Br.
What is the InChIKey of methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate?
The InChIKey is HTNIMTXUWMKJAM-HAHDFKILSA-N. The full InChI is InChI=1S/C20H17BrClNO3/c1-26-20(25)17-3-2-4-18(19(17)21)23-15-9-13(10-16(24)11-15)12-5-7-14(22)8-6-12/h2-8,13H,9-11H2,1H3/b23-15-.
What are the key properties of methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate?
methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate has a molecular weight of 434.72 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[3-(4-chlorophenyl)-5-oxocyclohexylidene]amino]benzoate is sourced from PubChem (CID 57189187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).