methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate

C18H22N2O4 — CID 58966651

IUPACmethyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCCCCCN1CCOc2c(-c3ncco3)cc(C(=O)OC)cc21
InChIInChI=1S/C18H22N2O4/c1-3-4-5-7-20-8-10-23-16-14(17-19-6-9-24-17)11-13(12-15(16)20)18(21)22-2/h6,9,11-12H,3-5,7-8,10H2,1-2H3
InChIKeySQQVLZPAACVUEY-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.52
Rot. Bonds6

About methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate

methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate (PubChem CID 58966651) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
PubChem CID58966651
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCCCCCN1CCOc2c(-c3ncco3)cc(C(=O)OC)cc21
InChIInChI=1S/C18H22N2O4/c1-3-4-5-7-20-8-10-23-16-14(17-19-6-9-24-17)11-13(12-15(16)20)18(21)22-2/h6,9,11-12H,3-5,7-8,10H2,1-2H3
InChIKeySQQVLZPAACVUEY-UHFFFAOYSA-N
XLogP3.52
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate (CID 58966651) is methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate is CCCCCN1CCOc2c(-c3ncco3)cc(C(=O)OC)cc21.
What is the InChIKey of methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The InChIKey is SQQVLZPAACVUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-4-5-7-20-8-10-23-16-14(17-19-6-9-24-17)11-13(12-15(16)20)18(21)22-2/h6,9,11-12H,3-5,7-8,10H2,1-2H3.
What are the key properties of methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 58966651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).