(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C22H16N2O5 — CID 26702173

IUPAC(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESO=C1COc2cc(C(=O)Oc3ccc(NC(=O)c4ccccc4)cc3)ccc2N1
InChIInChI=1S/C22H16N2O5/c25-20-13-28-19-12-15(6-11-18(19)24-20)22(27)29-17-9-7-16(8-10-17)23-21(26)14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26)(H,24,25)
InChIKeyIMDRDUGSPADJMQ-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.49
Rot. Bonds4

About (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate

(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 26702173) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID26702173
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESO=C1COc2cc(C(=O)Oc3ccc(NC(=O)c4ccccc4)cc3)ccc2N1
InChIInChI=1S/C22H16N2O5/c25-20-13-28-19-12-15(6-11-18(19)24-20)22(27)29-17-9-7-16(8-10-17)23-21(26)14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26)(H,24,25)
InChIKeyIMDRDUGSPADJMQ-UHFFFAOYSA-N
XLogP3.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-propan-2-yloxybenzamide
CID 110493154
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
(2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 56827768
(4-benzamidophenyl) benzoate
CID 569583
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 31966312
N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893124
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374829
4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid
CID 156587154
N-(3-methylsulfonylphenyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27335225
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 26702173) is (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate is O=C1COc2cc(C(=O)Oc3ccc(NC(=O)c4ccccc4)cc3)ccc2N1.
What is the InChIKey of (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is IMDRDUGSPADJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c25-20-13-28-19-12-15(6-11-18(19)24-20)22(27)29-17-9-7-16(8-10-17)23-21(26)14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26)(H,24,25).
What are the key properties of (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 26702173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).