methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate

C17H14ClNO3 — CID 3070688

IUPACmethyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1
InChIInChI=1S/C17H14ClNO3/c1-21-17(20)8-11-2-4-12(5-3-11)15-10-22-16-7-6-13(18)9-14(16)19-15/h2-7,9H,8,10H2,1H3
InChIKeyWHVIZFUEHCUPHP-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.57
Rot. Bonds3

About methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate

methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate (PubChem CID 3070688) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate
PubChem CID3070688
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Namemethyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1
InChIInChI=1S/C17H14ClNO3/c1-21-17(20)8-11-2-4-12(5-3-11)15-10-22-16-7-6-13(18)9-14(16)19-15/h2-7,9H,8,10H2,1H3
InChIKeyWHVIZFUEHCUPHP-UHFFFAOYSA-N
XLogP3.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-Chloro-3-(p-tolyl)-2H-benzo[b][1,4]oxazine
CID 44250175
2H-1,4-Benzoxazin-2-one, 3-phenyl-
CID 10751558
6-chloro-3-(4-chlorophenyl)-2H-1,4-benzoxazine
CID 1489678
6-chloro-3-phenyl-2H-1,4-benzoxazine
CID 12866794
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-chlorophenyl)-alpha-methyl-2-oxo-, methyl ester
CID 54231
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-
CID 55564
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methylphenyl)-
CID 3033720
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-, ethyl ester
CID 3070680
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methylphenyl)-, ethyl ester
CID 3070682
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-alpha-methyl-, ethyl ester
CID 3070683
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-alpha-methyl-
CID 3070685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate (CID 3070688) is methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate is COC(=O)Cc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1.
What is the InChIKey of methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate?
The InChIKey is WHVIZFUEHCUPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-21-17(20)8-11-2-4-12(5-3-11)15-10-22-16-7-6-13(18)9-14(16)19-15/h2-7,9H,8,10H2,1H3.
What are the key properties of methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate?
methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate has a molecular weight of 315.76 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate is sourced from PubChem (CID 3070688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).