3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid

C17H14BrNO4 — CID 143516025

IUPAC3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@H](c2ccccc2)Oc2c(Br)cccc21
InChIInChI=1S/C17H14BrNO4/c18-12-7-4-8-13-16(12)23-15(11-5-2-1-3-6-11)17(22)19(13)10-9-14(20)21/h1-8,15H,9-10H2,(H,20,21)/t15-/m0/s1
InChIKeyJRWQLZYFNVEELP-HNNXBMFYSA-N
MW376.21 g/mol
LogP3.39
Rot. Bonds4

About 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid

3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 143516025) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID143516025
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@H](c2ccccc2)Oc2c(Br)cccc21
InChIInChI=1S/C17H14BrNO4/c18-12-7-4-8-13-16(12)23-15(11-5-2-1-3-6-11)17(22)19(13)10-9-14(20)21/h1-8,15H,9-10H2,(H,20,21)/t15-/m0/s1
InChIKeyJRWQLZYFNVEELP-HNNXBMFYSA-N
XLogP3.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738900
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738905
3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal
CID 86614512
4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022144
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
CID 147758270
3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid
CID 692911
3-(2-aminoethyl)-5-phenyl-1,3-oxazolidine-2,4-dione
CID 45156473
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one
CID 10740121
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
(E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid
CID 24738421

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid (CID 143516025) is 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid is O=C(O)CCN1C(=O)[C@H](c2ccccc2)Oc2c(Br)cccc21.
What is the InChIKey of 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is JRWQLZYFNVEELP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c18-12-7-4-8-13-16(12)23-15(11-5-2-1-3-6-11)17(22)19(13)10-9-14(20)21/h1-8,15H,9-10H2,(H,20,21)/t15-/m0/s1.
What are the key properties of 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid?
3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 376.21 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 143516025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).