dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H22BrNO5 — CID 168632184

IUPACdimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCCCc1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Br)c1
InChIInChI=1S/C18H22BrNO5/c1-4-5-6-12-7-8-15(14(19)9-12)20-11-25-10-13(17(21)23-2)16(20)18(22)24-3/h7-9H,4-6,10-11H2,1-3H3
InChIKeySSVKUWZVGNMDCQ-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.19
Rot. Bonds6

About dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632184) has the molecular formula C18H22BrNO5 and a molecular weight of 412.28 g/mol. Its IUPAC name is dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632184
Molecular FormulaC18H22BrNO5
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Namedimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCCCc1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Br)c1
InChIInChI=1S/C18H22BrNO5/c1-4-5-6-12-7-8-15(14(19)9-12)20-11-25-10-13(17(21)23-2)16(20)18(22)24-3/h7-9H,4-6,10-11H2,1-3H3
InChIKeySSVKUWZVGNMDCQ-UHFFFAOYSA-N
XLogP3.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632184) is dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCCCc1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Br)c1.
What is the InChIKey of dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is SSVKUWZVGNMDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO5/c1-4-5-6-12-7-8-15(14(19)9-12)20-11-25-10-13(17(21)23-2)16(20)18(22)24-3/h7-9H,4-6,10-11H2,1-3H3.
What are the key properties of dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 412.28 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-bromo-4-butylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).