methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

C26H29NO7 — CID 69224703

IUPACmethyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H29NO7/c1-15-11-17(13-20(23(15)32-5)25(29)33-6)19(9-7-8-10-22(28)31-4)18-12-16(2)24-21(14-18)27(3)26(30)34-24/h9,11-14H,7-8,10H2,1-6H3
InChIKeyCGPUDIUUVSBGLW-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.32
Rot. Bonds8

About methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 69224703) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID69224703
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Namemethyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H29NO7/c1-15-11-17(13-20(23(15)32-5)25(29)33-6)19(9-7-8-10-22(28)31-4)18-12-16(2)24-21(14-18)27(3)26(30)34-24/h9,11-14H,7-8,10H2,1-6H3
InChIKeyCGPUDIUUVSBGLW-UHFFFAOYSA-N
XLogP4.32
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (CID 69224703) is methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is CGPUDIUUVSBGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-15-11-17(13-20(23(15)32-5)25(29)33-6)19(9-7-8-10-22(28)31-4)18-12-16(2)24-21(14-18)27(3)26(30)34-24/h9,11-14H,7-8,10H2,1-6H3.
What are the key properties of methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 467.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 69224703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).