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

C16H16ClNO7 — CID 168631595

IUPACdimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(C(=O)OC)c2)COC1
InChIInChI=1S/C16H16ClNO7/c1-22-14(19)10-6-9(4-5-12(10)17)18-8-25-7-11(15(20)23-2)13(18)16(21)24-3/h4-6H,7-8H2,1-3H3
InChIKeyDDNLOYVVKCIEDP-UHFFFAOYSA-N
MW369.76 g/mol
LogP1.52
Rot. Bonds4

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

dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631595) has the molecular formula C16H16ClNO7 and a molecular weight of 369.76 g/mol. Its IUPAC name is dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631595
Molecular FormulaC16H16ClNO7
Molecular Weight369.76 g/mol
Exact Mass369.06
IUPAC Namedimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(C(=O)OC)c2)COC1
InChIInChI=1S/C16H16ClNO7/c1-22-14(19)10-6-9(4-5-12(10)17)18-8-25-7-11(15(20)23-2)13(18)16(21)24-3/h4-6H,7-8H2,1-3H3
InChIKeyDDNLOYVVKCIEDP-UHFFFAOYSA-N
XLogP1.52
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631595) is dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(C(=O)OC)c2)COC1.
What is the InChIKey of dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is DDNLOYVVKCIEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO7/c1-22-14(19)10-6-9(4-5-12(10)17)18-8-25-7-11(15(20)23-2)13(18)16(21)24-3/h4-6H,7-8H2,1-3H3.
What are the key properties of dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 369.76 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).