3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid

C19H19NO4 — CID 24738900

IUPAC3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)N(CCC(=O)O)C(=O)C(c1ccccc1)O2
InChIInChI=1S/C19H19NO4/c1-12-10-13(2)17-15(11-12)20(9-8-16(21)22)19(23)18(24-17)14-6-4-3-5-7-14/h3-7,10-11,18H,8-9H2,1-2H3,(H,21,22)
InChIKeyRYEVIMRBVIUSBB-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.24
Rot. Bonds4

About 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid

3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 24738900) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID24738900
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)N(CCC(=O)O)C(=O)C(c1ccccc1)O2
InChIInChI=1S/C19H19NO4/c1-12-10-13(2)17-15(11-12)20(9-8-16(21)22)19(23)18(24-17)14-6-4-3-5-7-14/h3-7,10-11,18H,8-9H2,1-2H3,(H,21,22)
InChIKeyRYEVIMRBVIUSBB-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid (CID 24738900) is 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid is Cc1cc(C)c2c(c1)N(CCC(=O)O)C(=O)C(c1ccccc1)O2.
What is the InChIKey of 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is RYEVIMRBVIUSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-10-13(2)17-15(11-12)20(9-8-16(21)22)19(23)18(24-17)14-6-4-3-5-7-14/h3-7,10-11,18H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 24738900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).