[(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate

C18H13ClN2O4 — CID 87620603

IUPAC[(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate
SMILESO=C(Cl)c1ccc(C(=O)OCNc2cc(-c3ccccc3)no2)cc1
InChIInChI=1S/C18H13ClN2O4/c19-17(22)13-6-8-14(9-7-13)18(23)24-11-20-16-10-15(21-25-16)12-4-2-1-3-5-12/h1-10,20H,11H2
InChIKeyQTSDFXGOSHBBMV-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.95
Rot. Bonds6

About [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate

[(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate (PubChem CID 87620603) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate.

Molecular Properties

Compound Name[(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate
PubChem CID87620603
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name[(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate
SMILESO=C(Cl)c1ccc(C(=O)OCNc2cc(-c3ccccc3)no2)cc1
InChIInChI=1S/C18H13ClN2O4/c19-17(22)13-6-8-14(9-7-13)18(23)24-11-20-16-10-15(21-25-16)12-4-2-1-3-5-12/h1-10,20H,11H2
InChIKeyQTSDFXGOSHBBMV-UHFFFAOYSA-N
XLogP3.95
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate?
The IUPAC name of [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate (CID 87620603) is [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate.
What is the SMILES notation for [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate?
The canonical SMILES for [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate is O=C(Cl)c1ccc(C(=O)OCNc2cc(-c3ccccc3)no2)cc1.
What is the InChIKey of [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate?
The InChIKey is QTSDFXGOSHBBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-17(22)13-6-8-14(9-7-13)18(23)24-11-20-16-10-15(21-25-16)12-4-2-1-3-5-12/h1-10,20H,11H2.
What are the key properties of [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate?
[(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate has a molecular weight of 356.77 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate is sourced from PubChem (CID 87620603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).