3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid

C17H15NO4 — CID 142671786

IUPAC3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OC(CCc1ccccc1)C(=O)N2
InChIInChI=1S/C17H15NO4/c19-16-14(9-6-11-4-2-1-3-5-11)22-15-10-12(17(20)21)7-8-13(15)18-16/h1-5,7-8,10,14H,6,9H2,(H,18,19)(H,20,21)
InChIKeyVOIXCTNLNQSWRL-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.72
Rot. Bonds4

About 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid

3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid (PubChem CID 142671786) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid
PubChem CID142671786
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OC(CCc1ccccc1)C(=O)N2
InChIInChI=1S/C17H15NO4/c19-16-14(9-6-11-4-2-1-3-5-11)22-15-10-12(17(20)21)7-8-13(15)18-16/h1-5,7-8,10,14H,6,9H2,(H,18,19)(H,20,21)
InChIKeyVOIXCTNLNQSWRL-UHFFFAOYSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-oxo-4H-1,4-benzoxazine-7-carboxylic acid
CID 57367173
N-benzyl-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682780
methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 142671791
3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid
CID 122032510
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
N-benzyl-N-cyclopropyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42943383
N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]furan-2-carboxamide
CID 110404630
2-methyl-3-oxo-N-phenyl-4H-1,4-benzoxazine-7-carboxamide
CID 110682825
2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
CID 163469810
methyl 4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzoate
CID 22478824

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid (CID 142671786) is 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid is O=C(O)c1ccc2c(c1)OC(CCc1ccccc1)C(=O)N2.
What is the InChIKey of 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is VOIXCTNLNQSWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16-14(9-6-11-4-2-1-3-5-11)22-15-10-12(17(20)21)7-8-13(15)18-16/h1-5,7-8,10,14H,6,9H2,(H,18,19)(H,20,21).
What are the key properties of 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid?
3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 142671786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).