3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid

C17H14ClNO4 — CID 24738905

IUPAC3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C(c2ccccc2)Oc2cc(Cl)ccc21
InChIInChI=1S/C17H14ClNO4/c18-12-6-7-13-14(10-12)23-16(11-4-2-1-3-5-11)17(22)19(13)9-8-15(20)21/h1-7,10,16H,8-9H2,(H,20,21)
InChIKeyOVXXMOLSJRXSPX-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.28
Rot. Bonds4

About 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid

3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 24738905) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID24738905
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C(c2ccccc2)Oc2cc(Cl)ccc21
InChIInChI=1S/C17H14ClNO4/c18-12-6-7-13-14(10-12)23-16(11-4-2-1-3-5-11)17(22)19(13)9-8-15(20)21/h1-7,10,16H,8-9H2,(H,20,21)
InChIKeyOVXXMOLSJRXSPX-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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Related Compounds

3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738900
3-[(2S)-8-bromo-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]propanoic acid
CID 143516025
4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022144
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181156
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
N-[4-benzyl-2-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
CID 24744485
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one
CID 82022162
3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
CID 84692155

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid (CID 24738905) is 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid is O=C(O)CCN1C(=O)C(c2ccccc2)Oc2cc(Cl)ccc21.
What is the InChIKey of 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is OVXXMOLSJRXSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-12-6-7-13-14(10-12)23-16(11-4-2-1-3-5-11)17(22)19(13)9-8-15(20)21/h1-7,10,16H,8-9H2,(H,20,21).
What are the key properties of 3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid?
3-(7-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-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 24738905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).