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

C18H16ClNO4 — CID 3645398

IUPACmethyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4/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
InChIKeyADGPQFOXXMCWCA-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.31
Rot. Bonds3

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

methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (PubChem CID 3645398) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
PubChem CID3645398
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Namemethyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4/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
InChIKeyADGPQFOXXMCWCA-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[2-(methylamino)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132257265
4-(4-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1088409
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide;oxalic acid
CID 44350788
2-(4-Chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 873977
(4-Chlorophenyl)(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)methanone
CID 3457106
[3-(tert-butyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl](2-methylphenyl)methanone
CID 3554908
4-chloro-N-[4-(2-ethoxyanilino)-4-oxobutyl]benzamide
CID 4857924
4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 649246
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 2741842
4-[2-(3-Chloro-phenyl)-2-oxo-ethyl]-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 653184
methyl 2-[4-(3-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 3755913
methyl 2-[4-(4-bromobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 3796515

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (CID 3645398) is methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The InChIKey is ADGPQFOXXMCWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/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-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate has a molecular weight of 345.78 g/mol, XLogP of 3.31, 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-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 3645398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).