1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone

C16H14INO2 — CID 116610685

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)c1cccc2c1OCCN2
InChIInChI=1S/C16H14INO2/c17-12-6-4-11(5-7-12)10-15(19)13-2-1-3-14-16(13)20-9-8-18-14/h1-7,18H,8-10H2
InChIKeyXSMZBVCYUJGCSE-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.52
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone

1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone (PubChem CID 116610685) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone
PubChem CID116610685
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)c1cccc2c1OCCN2
InChIInChI=1S/C16H14INO2/c17-12-6-4-11(5-7-12)10-15(19)13-2-1-3-14-16(13)20-9-8-18-14/h1-7,18H,8-10H2
InChIKeyXSMZBVCYUJGCSE-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 107890399
2-(5-chloro-2-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 103052467
2-(2,5-difluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 116610587
2-(4-amino-3-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 116610606
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114332154
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
3,4-dihydro-2H-1,4-benzoxazin-8-yl(2,3-dihydrofuran-5-yl)methanone
CID 102652618
1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533374
(3,5-difluorophenyl)-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)methanone
CID 116610705
N-pyridazin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 116786796
2-(4-iodophenyl)-1-quinolin-8-ylethanone
CID 105103153
2-(4-iodophenyl)-1-pyrimidin-2-ylethanone
CID 65478705

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone (CID 116610685) is 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone is O=C(Cc1ccc(I)cc1)c1cccc2c1OCCN2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone?
The InChIKey is XSMZBVCYUJGCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2/c17-12-6-4-11(5-7-12)10-15(19)13-2-1-3-14-16(13)20-9-8-18-14/h1-7,18H,8-10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone?
1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone has a molecular weight of 379.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone is sourced from PubChem (CID 116610685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).