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

C17H14ClNO4 — CID 24738904

IUPAC3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C(c2ccccc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H14ClNO4/c18-12-6-7-14-13(10-12)19(9-8-15(20)21)17(22)16(23-14)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,20,21)
InChIKeyGIMBFKVNVZXNST-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.28
Rot. Bonds4

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

3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 24738904) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID24738904
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C(c2ccccc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H14ClNO4/c18-12-6-7-14-13(10-12)19(9-8-15(20)21)17(22)16(23-14)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,20,21)
InChIKeyGIMBFKVNVZXNST-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid (CID 24738904) is 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid is O=C(O)CCN1C(=O)C(c2ccccc2)Oc2ccc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is GIMBFKVNVZXNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-12-6-7-14-13(10-12)19(9-8-15(20)21)17(22)16(23-14)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,20,21).
What are the key properties of 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 24738904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).