methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate

C23H21N3O3 — CID 175273695

IUPACmethyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(-c3nc4ccccc4o3)cc2NN)cc1
InChIInChI=1S/C23H21N3O3/c1-28-23(27)17-10-7-15(8-11-17)6-9-16-12-13-18(14-20(16)26-24)22-25-19-4-2-3-5-21(19)29-22/h2-5,7-8,10-14,26H,6,9,24H2,1H3
InChIKeyFVLKPVGFDWIVKT-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.35
Rot. Bonds6

About methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate

methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate (PubChem CID 175273695) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate
PubChem CID175273695
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Namemethyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(-c3nc4ccccc4o3)cc2NN)cc1
InChIInChI=1S/C23H21N3O3/c1-28-23(27)17-10-7-15(8-11-17)6-9-16-12-13-18(14-20(16)26-24)22-25-19-4-2-3-5-21(19)29-22/h2-5,7-8,10-14,26H,6,9,24H2,1H3
InChIKeyFVLKPVGFDWIVKT-UHFFFAOYSA-N
XLogP4.35
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate 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

[5-(1,3-benzoxazol-2-yl)-2-(2-phenylethyl)phenyl]hydrazine
CID 174653712
methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate
CID 10215632
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340
2-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 21413791
methyl 4-[[2-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]benzoate
CID 23934647
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-chloro-4-methoxybenzamide
CID 4510569
[5-(1,3-benzoxazol-2-yl)-2-cyclopropylphenyl]hydrazine
CID 174653624
[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate
CID 127045111
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1109001

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate (CID 175273695) is methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2ccc(-c3nc4ccccc4o3)cc2NN)cc1.
What is the InChIKey of methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate?
The InChIKey is FVLKPVGFDWIVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-28-23(27)17-10-7-15(8-11-17)6-9-16-12-13-18(14-20(16)26-24)22-25-19-4-2-3-5-21(19)29-22/h2-5,7-8,10-14,26H,6,9,24H2,1H3.
What are the key properties of methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate?
methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(1,3-benzoxazol-2-yl)-2-hydrazinylphenyl]ethyl]benzoate is sourced from PubChem (CID 175273695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).