[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate

C21H20N2O2 — CID 169386055

IUPAC[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(CNNc3ccccc3)cc2)c1
InChIInChI=1S/C21H20N2O2/c1-16-6-5-7-18(14-16)21(24)25-20-12-10-17(11-13-20)15-22-23-19-8-3-2-4-9-19/h2-14,22-23H,15H2,1H3
InChIKeyVHDAOPNVORKAFN-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.33
Rot. Bonds6

About [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate

[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate (PubChem CID 169386055) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate
PubChem CID169386055
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(CNNc3ccccc3)cc2)c1
InChIInChI=1S/C21H20N2O2/c1-16-6-5-7-18(14-16)21(24)25-20-12-10-17(11-13-20)15-22-23-19-8-3-2-4-9-19/h2-14,22-23H,15H2,1H3
InChIKeyVHDAOPNVORKAFN-UHFFFAOYSA-N
XLogP4.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2-phenylhydrazinyl)methyl]phenyl] 4-methylbenzoate
CID 169386056
(4-acetylphenyl) 3-methylbenzoate
CID 795319
methyl 4-[[4-[(2-phenylhydrazinyl)methyl]phenoxy]methyl]benzoate
CID 169385691
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995
[3-(propanoylamino)phenyl] 3-methylbenzoate
CID 17073233
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate
CID 144750310
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776

Frequently Asked Questions

What is the IUPAC name of [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate (CID 169386055) is [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(CNNc3ccccc3)cc2)c1.
What is the InChIKey of [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate?
The InChIKey is VHDAOPNVORKAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-16-6-5-7-18(14-16)21(24)25-20-12-10-17(11-13-20)15-22-23-19-8-3-2-4-9-19/h2-14,22-23H,15H2,1H3.
What are the key properties of [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate?
[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate has a molecular weight of 332.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 169386055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).