[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate

C18H16INO4 — CID 71823694

IUPAC[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate
SMILESCc1ccc2c(c1)N(C(=O)COC(=O)c1ccccc1I)CCO2
InChIInChI=1S/C18H16INO4/c1-12-6-7-16-15(10-12)20(8-9-23-16)17(21)11-24-18(22)13-4-2-3-5-14(13)19/h2-7,10H,8-9,11H2,1H3
InChIKeyXSXVISQPBQHBBD-UHFFFAOYSA-N
MW437.23 g/mol
LogP3.18
Rot. Bonds3

About [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate

[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate (PubChem CID 71823694) has the molecular formula C18H16INO4 and a molecular weight of 437.23 g/mol. Its IUPAC name is [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate
PubChem CID71823694
Molecular FormulaC18H16INO4
Molecular Weight437.23 g/mol
Exact Mass437.01
IUPAC Name[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate
SMILESCc1ccc2c(c1)N(C(=O)COC(=O)c1ccccc1I)CCO2
InChIInChI=1S/C18H16INO4/c1-12-6-7-16-15(10-12)20(8-9-23-16)17(21)11-24-18(22)13-4-2-3-5-14(13)19/h2-7,10H,8-9,11H2,1H3
InChIKeyXSXVISQPBQHBBD-UHFFFAOYSA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
CID 46860548
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 71820800
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylphenoxy)ethanone
CID 110714286
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
N,N,6-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639196
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 3235836
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622
2-methoxy-1-[18-(2-methoxyacetyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]ethanone
CID 59630550
[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 2-iodobenzoate
CID 46645204
3-amino-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632908

Frequently Asked Questions

What is the IUPAC name of [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate (CID 71823694) is [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate is Cc1ccc2c(c1)N(C(=O)COC(=O)c1ccccc1I)CCO2.
What is the InChIKey of [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate?
The InChIKey is XSXVISQPBQHBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO4/c1-12-6-7-16-15(10-12)20(8-9-23-16)17(21)11-24-18(22)13-4-2-3-5-14(13)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate?
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate has a molecular weight of 437.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 71823694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).