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

C17H16ClNO3 — CID 110639448

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO3/c18-13-6-7-16-15(12-13)19(9-11-22-16)17(20)8-10-21-14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyQVTZMJNPPBJKDF-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.53
Rot. Bonds4

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

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one (PubChem CID 110639448) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one
PubChem CID110639448
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO3/c18-13-6-7-16-15(12-13)19(9-11-22-16)17(20)8-10-21-14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyQVTZMJNPPBJKDF-UHFFFAOYSA-N
XLogP3.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.53
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)-2-phenoxyethanone
CID 110639446
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-fluorophenoxy)ethanone
CID 110714320
N-[2-(3-chlorophenoxy)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-methyl-4-oxobutanamide
CID 56564384
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone
CID 110639444
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512761
1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)-3-methoxypropan-1-one
CID 23148524
(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-fluorophenyl)methanone
CID 110639427
1-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-3-phenoxypropan-1-one
CID 110715196
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one (CID 110639448) is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one?
The InChIKey is QVTZMJNPPBJKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c18-13-6-7-16-15(12-13)19(9-11-22-16)17(20)8-10-21-14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one?
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one has a molecular weight of 317.77 g/mol, XLogP of 3.53, 4 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)-3-phenoxypropan-1-one is sourced from PubChem (CID 110639448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).