3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate

C17H11N2O4- — CID 135830778

IUPAC3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate
SMILESO=C([O-])c1cccc(/N=C/c2c(-c3ccccc3)[nH]oc2=O)c1
InChIInChI=1S/C17H12N2O4/c20-16(21)12-7-4-8-13(9-12)18-10-14-15(19-23-17(14)22)11-5-2-1-3-6-11/h1-10,19H,(H,20,21)/p-1/b18-10+
InChIKeyMNEBYDMMLRQVSQ-VCHYOVAHSA-M
MW307.29 g/mol
LogP1.75
Rot. Bonds4

About 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate

3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate (PubChem CID 135830778) has the molecular formula C17H11N2O4- and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate.

Molecular Properties

Compound Name3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate
PubChem CID135830778
Molecular FormulaC17H11N2O4-
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Name3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate
SMILESO=C([O-])c1cccc(/N=C/c2c(-c3ccccc3)[nH]oc2=O)c1
InChIInChI=1S/C17H12N2O4/c20-16(21)12-7-4-8-13(9-12)18-10-14-15(19-23-17(14)22)11-5-2-1-3-6-11/h1-10,19H,(H,20,21)/p-1/b18-10+
InChIKeyMNEBYDMMLRQVSQ-VCHYOVAHSA-M
XLogP1.75
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methyl-4-nitrophenyl)iminomethyl]-3-phenyl-2H-1,2-oxazol-5-one
CID 171984265
4-ethenyl-3-phenyl-2H-1,2-oxazol-5-one
CID 123578795
disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
CID 101498255
3-[(2E)-2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoate
CID 135556740
3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate
CID 6957315
3-[(2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 135516462
3-[(4-phenyldiazenylphenyl)sulfamoyl]benzoate
CID 7573875
benzoate tetrahydrate
CID 18510013
cerium(3+) tribenzoate
CID 6452877
barium(2+) benzoate
CID 22608800
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate?
The IUPAC name of 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate (CID 135830778) is 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate.
What is the SMILES notation for 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate?
The canonical SMILES for 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate is O=C([O-])c1cccc(/N=C/c2c(-c3ccccc3)[nH]oc2=O)c1.
What is the InChIKey of 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate?
The InChIKey is MNEBYDMMLRQVSQ-VCHYOVAHSA-M. The full InChI is InChI=1S/C17H12N2O4/c20-16(21)12-7-4-8-13(9-12)18-10-14-15(19-23-17(14)22)11-5-2-1-3-6-11/h1-10,19H,(H,20,21)/p-1/b18-10+.
What are the key properties of 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate?
3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate has a molecular weight of 307.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylideneamino]benzoate is sourced from PubChem (CID 135830778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).