methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate

C17H18N2O5 — CID 166373710

IUPACmethyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ncoc1CCC(=O)N1CCOc2cccc(C)c21
InChIInChI=1S/C17H18N2O5/c1-11-4-3-5-13-16(11)19(8-9-23-13)14(20)7-6-12-15(17(21)22-2)18-10-24-12/h3-5,10H,6-9H2,1-2H3
InChIKeyJCDSNLKFNFXPEO-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.13
Rot. Bonds4

About methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate

methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate (PubChem CID 166373710) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate
PubChem CID166373710
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ncoc1CCC(=O)N1CCOc2cccc(C)c21
InChIInChI=1S/C17H18N2O5/c1-11-4-3-5-13-16(11)19(8-9-23-13)14(20)7-6-12-15(17(21)22-2)18-10-24-12/h3-5,10H,6-9H2,1-2H3
InChIKeyJCDSNLKFNFXPEO-UHFFFAOYSA-N
XLogP2.13
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate (CID 166373710) is methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate is COC(=O)c1ncoc1CCC(=O)N1CCOc2cccc(C)c21.
What is the InChIKey of methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate?
The InChIKey is JCDSNLKFNFXPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11-4-3-5-13-16(11)19(8-9-23-13)14(20)7-6-12-15(17(21)22-2)18-10-24-12/h3-5,10H,6-9H2,1-2H3.
What are the key properties of methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate?
methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(5-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 166373710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).