ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate

C19H18ClNO3 — CID 3070683

IUPACethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIInChI=1S/C19H18ClNO3/c1-3-23-19(22)12(2)14-6-9-18-16(10-14)21-17(11-24-18)13-4-7-15(20)8-5-13/h4-10,12H,3,11H2,1-2H3
InChIKeyDCJFFSZTRFMEAT-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.52
Rot. Bonds4

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

ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate (PubChem CID 3070683) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate
PubChem CID3070683
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIInChI=1S/C19H18ClNO3/c1-3-23-19(22)12(2)14-6-9-18-16(10-14)21-17(11-24-18)13-4-7-15(20)8-5-13/h4-10,12H,3,11H2,1-2H3
InChIKeyDCJFFSZTRFMEAT-UHFFFAOYSA-N
XLogP4.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate (CID 3070683) is ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate is CCOC(=O)C(C)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate?
The InChIKey is DCJFFSZTRFMEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-3-23-19(22)12(2)14-6-9-18-16(10-14)21-17(11-24-18)13-4-7-15(20)8-5-13/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate?
ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate has a molecular weight of 343.81 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate is sourced from PubChem (CID 3070683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).