[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

C19H16BrNO6 — CID 660251

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br
InChIInChI=1S/C19H16BrNO6/c1-25-16-7-6-12(8-13(16)20)15(22)11-26-18(23)9-21-10-19(24)27-17-5-3-2-4-14(17)21/h2-8H,9-11H2,1H3
InChIKeyOUCMMMUWSKLBRL-UHFFFAOYSA-N
MW434.24 g/mol
LogP2.61
Rot. Bonds6

About [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (PubChem CID 660251) has the molecular formula C19H16BrNO6 and a molecular weight of 434.24 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
PubChem CID660251
Molecular FormulaC19H16BrNO6
Molecular Weight434.24 g/mol
Exact Mass433.02
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br
InChIInChI=1S/C19H16BrNO6/c1-25-16-7-6-12(8-13(16)20)15(22)11-26-18(23)9-21-10-19(24)27-17-5-3-2-4-14(17)21/h2-8H,9-11H2,1H3
InChIKeyOUCMMMUWSKLBRL-UHFFFAOYSA-N
XLogP2.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (CID 660251) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is COc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The InChIKey is OUCMMMUWSKLBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO6/c1-25-16-7-6-12(8-13(16)20)15(22)11-26-18(23)9-21-10-19(24)27-17-5-3-2-4-14(17)21/h2-8H,9-11H2,1H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate has a molecular weight of 434.24 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 660251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).