methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate

C24H22N2O4 — CID 3955711

IUPACmethyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(C=NNC(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C24H22N2O4/c1-29-24(28)21-12-10-19(11-13-21)17-30-22-9-5-8-20(14-22)16-25-26-23(27)15-18-6-3-2-4-7-18/h2-14,16H,15,17H2,1H3,(H,26,27)
InChIKeyUUVHSFBVDLQYSA-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.74
Rot. Bonds8

About methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 3955711) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID3955711
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(C=NNC(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C24H22N2O4/c1-29-24(28)21-12-10-19(11-13-21)17-30-22-9-5-8-20(14-22)16-25-26-23(27)15-18-6-3-2-4-7-18/h2-14,16H,15,17H2,1H3,(H,26,27)
InChIKeyUUVHSFBVDLQYSA-UHFFFAOYSA-N
XLogP3.74
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.74
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-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 3955711) is methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cccc(C=NNC(=O)Cc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is UUVHSFBVDLQYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-24(28)21-12-10-19(11-13-21)17-30-22-9-5-8-20(14-22)16-25-26-23(27)15-18-6-3-2-4-7-18/h2-14,16H,15,17H2,1H3,(H,26,27).
What are the key properties of methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 402.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 3955711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).