dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C16H17NO7 — CID 168633016

IUPACdimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C=O)ccc2OC)COC1
InChIInChI=1S/C16H17NO7/c1-21-13-5-4-10(7-18)6-12(13)17-9-24-8-11(15(19)22-2)14(17)16(20)23-3/h4-7H,8-9H2,1-3H3
InChIKeyVFZVVMNKXVCUCN-UHFFFAOYSA-N
MW335.31 g/mol
LogP0.90
Rot. Bonds5

About dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633016) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633016
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Namedimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C=O)ccc2OC)COC1
InChIInChI=1S/C16H17NO7/c1-21-13-5-4-10(7-18)6-12(13)17-9-24-8-11(15(19)22-2)14(17)16(20)23-3/h4-7H,8-9H2,1-3H3
InChIKeyVFZVVMNKXVCUCN-UHFFFAOYSA-N
XLogP0.90
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-[2-(difluoromethoxy)-5-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635310
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-methoxy-2-methylbenzenesulfonic acid
CID 168631425
dimethyl 3-(2-cyclohexyloxy-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633894
dimethyl 3-[2-[(3,4-dimethoxyphenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635835
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633016) is dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C=O)ccc2OC)COC1.
What is the InChIKey of dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is VFZVVMNKXVCUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c1-21-13-5-4-10(7-18)6-12(13)17-9-24-8-11(15(19)22-2)14(17)16(20)23-3/h4-7H,8-9H2,1-3H3.
What are the key properties of dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 335.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).