2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid

C19H19NO4 — CID 57375085

IUPAC2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1COc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-2-14(19(22)23)16-12-24-17-11-7-6-10-15(17)20(16)18(21)13-8-4-3-5-9-13/h3-11,14,16H,2,12H2,1H3,(H,22,23)
InChIKeyAJSJLZXXJKRVJH-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.21
Rot. Bonds4

About 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid

2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid (PubChem CID 57375085) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid
PubChem CID57375085
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1COc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-2-14(19(22)23)16-12-24-17-11-7-6-10-15(17)20(16)18(21)13-8-4-3-5-9-13/h3-11,14,16H,2,12H2,1H3,(H,22,23)
InChIKeyAJSJLZXXJKRVJH-UHFFFAOYSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 40560566
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 40557181
[4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 167842841
(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898926
2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 3555446
1-[(3R)-3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 11209324
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 95426448
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
CID 95898964
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methyl-4-morpholin-4-ylphenyl)methanone
CID 138039161
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
(4S)-3-benzoyl-4-tert-butyl-1,3-oxazolidin-2-one
CID 10988617

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid?
The IUPAC name of 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid (CID 57375085) is 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid.
What is the SMILES notation for 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid?
The canonical SMILES for 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid is CCC(C(=O)O)C1COc2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid?
The InChIKey is AJSJLZXXJKRVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-14(19(22)23)16-12-24-17-11-7-6-10-15(17)20(16)18(21)13-8-4-3-5-9-13/h3-11,14,16H,2,12H2,1H3,(H,22,23).
What are the key properties of 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid?
2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid is sourced from PubChem (CID 57375085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).