methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

C18H16BrNO4 — CID 3796515

IUPACmethyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4/c1-23-17(21)10-14-11-24-16-5-3-2-4-15(16)20(14)18(22)12-6-8-13(19)9-7-12/h2-9,14H,10-11H2,1H3
InChIKeyAJVSCAMXAPTEFP-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.42
Rot. Bonds3

About methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (PubChem CID 3796515) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
PubChem CID3796515
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Namemethyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4/c1-23-17(21)10-14-11-24-16-5-3-2-4-15(16)20(14)18(22)12-6-8-13(19)9-7-12/h2-9,14H,10-11H2,1H3
InChIKeyAJVSCAMXAPTEFP-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10939222
[3-(tert-butyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl](2-methylphenyl)methanone
CID 3554908
2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester
CID 660251
2-(3-bromophenyl)-2-oxoethyl (2-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3236031
methyl 2-[4-(4-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 3645398
methyl 2-[4-(3-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 3755913
ethyl 2-[4-(3-nitrobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 3813954
ethyl [(2Z)-2-(2-bromobenzylidene)-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]acetate
CID 6292540
1-Benzoyl-4-(2-ethoxyphenyl)piperazine
CID 898362
ethyl 2-[4-(4-fluorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 3427188
(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)(4-methylphenyl)methanone
CID 3794817
methyl 2-(4-benzyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 3811922

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (CID 3796515) is methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The InChIKey is AJVSCAMXAPTEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-23-17(21)10-14-11-24-16-5-3-2-4-15(16)20(14)18(22)12-6-8-13(19)9-7-12/h2-9,14H,10-11H2,1H3.
What are the key properties of methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate has a molecular weight of 390.23 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 3796515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).