1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone

C16H14ClNO3 — CID 110639446

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO3/c17-12-6-7-15-14(10-12)18(8-9-20-15)16(19)11-21-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyVJTDETJPDJMKFU-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.14
Rot. Bonds3

About 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone (PubChem CID 110639446) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
PubChem CID110639446
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO3/c17-12-6-7-15-14(10-12)18(8-9-20-15)16(19)11-21-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyVJTDETJPDJMKFU-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one
CID 110639448
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-fluorophenoxy)ethanone
CID 110714320
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
CID 110714309
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone
CID 110639444
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylphenoxy)ethanone
CID 110714286
(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-fluorophenyl)methanone
CID 110639427
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 110639329
6-chloro-N,N-diethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639469
6-chloro-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521484

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone (CID 110639446) is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone is O=C(COc1ccccc1)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone?
The InChIKey is VJTDETJPDJMKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-12-6-7-15-14(10-12)18(8-9-20-15)16(19)11-21-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone?
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone has a molecular weight of 303.75 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone is sourced from PubChem (CID 110639446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).