methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate

C18H17ClN2O4 — CID 3636743

IUPACmethyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)C(C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H17ClN2O4/c1-12(25-16-5-3-4-15(19)10-16)17(22)21-20-11-13-6-8-14(9-7-13)18(23)24-2/h3-12H,1-2H3,(H,21,22)
InChIKeyMSUXGTIEGVDYRC-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate

methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate (PubChem CID 3636743) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
PubChem CID3636743
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)C(C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H17ClN2O4/c1-12(25-16-5-3-4-15(19)10-16)17(22)21-20-11-13-6-8-14(9-7-13)18(23)24-2/h3-12H,1-2H3,(H,21,22)
InChIKeyMSUXGTIEGVDYRC-UHFFFAOYSA-N
XLogP3.04
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate (CID 3636743) is methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)C(C)Oc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate?
The InChIKey is MSUXGTIEGVDYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-12(25-16-5-3-4-15(19)10-16)17(22)21-20-11-13-6-8-14(9-7-13)18(23)24-2/h3-12H,1-2H3,(H,21,22).
What are the key properties of methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate?
methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate has a molecular weight of 360.80 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate is sourced from PubChem (CID 3636743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).