dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C16H15Cl2NO7 — CID 168633881

IUPACdimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)ccc(C(=O)OC)c2Cl)COC1
InChIInChI=1S/C16H15Cl2NO7/c1-23-14(20)8-4-5-10(17)13(11(8)18)19-7-26-6-9(15(21)24-2)12(19)16(22)25-3/h4-5H,6-7H2,1-3H3
InChIKeyKIZNASVTFDEABJ-UHFFFAOYSA-N
MW404.20 g/mol
LogP2.17
Rot. Bonds4

About dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633881) has the molecular formula C16H15Cl2NO7 and a molecular weight of 404.20 g/mol. Its IUPAC name is dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633881
Molecular FormulaC16H15Cl2NO7
Molecular Weight404.20 g/mol
Exact Mass403.02
IUPAC Namedimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)ccc(C(=O)OC)c2Cl)COC1
InChIInChI=1S/C16H15Cl2NO7/c1-23-14(20)8-4-5-10(17)13(11(8)18)19-7-26-6-9(15(21)24-2)12(19)16(22)25-3/h4-5H,6-7H2,1-3H3
InChIKeyKIZNASVTFDEABJ-UHFFFAOYSA-N
XLogP2.17
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(3,4-dichloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632806
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
CID 168633971
dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634237
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromobenzoic acid
CID 168601343
dimethyl 3-(4-fluoro-2-methoxy-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635377
dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
CID 168631759

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633881) is dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)ccc(C(=O)OC)c2Cl)COC1.
What is the InChIKey of dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is KIZNASVTFDEABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO7/c1-23-14(20)8-4-5-10(17)13(11(8)18)19-7-26-6-9(15(21)24-2)12(19)16(22)25-3/h4-5H,6-7H2,1-3H3.
What are the key properties of dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 404.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,6-dichloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).