methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate

C29H24N2O3 — CID 6902718

IUPACmethyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/N=C(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O3/c1-33-29(32)26-16-12-23(13-17-26)21-34-27-18-14-22(15-19-27)20-30-31-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-20H,21H2,1H3/b30-20+
InChIKeyHIDBXDVDXWAOJR-TWKHWXDSSA-N
MW448.52 g/mol
LogP5.92
Rot. Bonds8

About methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 6902718) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
PubChem CID6902718
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Namemethyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/N=C(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O3/c1-33-29(32)26-16-12-23(13-17-26)21-34-27-18-14-22(15-19-27)20-30-31-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-20H,21H2,1H3/b30-20+
InChIKeyHIDBXDVDXWAOJR-TWKHWXDSSA-N
XLogP5.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
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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Related Compounds

methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 4-[[4-[[benzyl(phenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 5053665
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
[4-[(E)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 45054705
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4025965
[4-[(benzhydrylidenehydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 5030022
[4-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6047940
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid
CID 2495897
methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
CID 2880177

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate (CID 6902718) is methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=N/N=C(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is HIDBXDVDXWAOJR-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-33-29(32)26-16-12-23(13-17-26)21-34-27-18-14-22(15-19-27)20-30-31-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-20H,21H2,1H3/b30-20+.
What are the key properties of methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 448.52 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6902718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).