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

C26H29NO7 — CID 6483643

IUPACmethyl 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCC/C=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/b19-9+
InChIKeyCGPUDIUUVSBGLW-DJKKODMXSA-N
MW467.52 g/mol
LogP4.32
Rot. Bonds8

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

methyl 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 6483643) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 5-[(E)-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-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID6483643
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Namemethyl 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCC/C=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/b19-9+
InChIKeyCGPUDIUUVSBGLW-DJKKODMXSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-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-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (CID 6483643) is methyl 5-[(E)-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-[(E)-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-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of methyl 5-[(E)-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-DJKKODMXSA-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/b19-9+.
What are the key properties of methyl 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[(E)-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-[(E)-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 6483643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).