dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H19Cl2NO7 — CID 168635660

IUPACdimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOCCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2NO7/c1-23-4-5-27-14-7-13(11(18)6-12(14)19)20-9-26-8-10(16(21)24-2)15(20)17(22)25-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyWJCLAHCPOKTKQN-UHFFFAOYSA-N
MW420.25 g/mol
LogP2.41
Rot. Bonds7

About dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635660) has the molecular formula C17H19Cl2NO7 and a molecular weight of 420.25 g/mol. Its IUPAC name is dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635660
Molecular FormulaC17H19Cl2NO7
Molecular Weight420.25 g/mol
Exact Mass419.05
IUPAC Namedimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOCCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2NO7/c1-23-4-5-27-14-7-13(11(18)6-12(14)19)20-9-26-8-10(16(21)24-2)15(20)17(22)25-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyWJCLAHCPOKTKQN-UHFFFAOYSA-N
XLogP2.41
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid
CID 168636053
dimethyl 3-[2-(2-hydroxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634534
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635617
dimethyl 3-[2-(methoxymethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632531
dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945
dimethyl 3-(3,4-dichloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632806
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635660) is dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COCCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Cl)cc1Cl.
What is the InChIKey of dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WJCLAHCPOKTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO7/c1-23-4-5-27-14-7-13(11(18)6-12(14)19)20-9-26-8-10(16(21)24-2)15(20)17(22)25-3/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 420.25 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).