2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid

C17H14ClNO3 — CID 3070685

IUPAC2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIInChI=1S/C17H14ClNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyMRXDRXCPUCFREZ-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.04
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid

2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid (PubChem CID 3070685) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
PubChem CID3070685
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIInChI=1S/C17H14ClNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyMRXDRXCPUCFREZ-UHFFFAOYSA-N
XLogP4.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-6-methyl-2H-1,4-benzoxazine
CID 1489662
Methyl 2-oxo-3-phenyl-2H-1,4-benzoxazine-6-acetate
CID 54225
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-2-oxo-, methyl ester
CID 54226
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-fluorophenyl)-2-oxo-, methyl ester
CID 54227
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methylphenyl)-2-oxo-, methyl ester
CID 54228
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methoxyphenyl)-2-oxo-, methyl ester
CID 54229
Methyl 2-(2-oxo-3-phenyl-2H-1,4-benzoxazin-6-yl)propanoate
CID 54230
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-alpha-methyl-2-oxo-, methyl ester
CID 54231
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-fluorophenyl)-alpha-methyl-2-oxo-, methyl ester
CID 54233
2H-1,4-Benzoxazine-6-acetic acid, alpha-methyl-3-(4-methylphenyl)-2-oxo-, methyl ester
CID 54234
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methoxyphenyl)-alpha-methyl-2-oxo-, methyl ester
CID 54235
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-
CID 55564

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid (CID 3070685) is 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid is CC(C(=O)O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid?
The InChIKey is MRXDRXCPUCFREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid?
2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid has a molecular weight of 315.76 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid is sourced from PubChem (CID 3070685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).