5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide

C26H31N3O7 — CID 16736435

IUPAC5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide
SMILESCONC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)NOC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H31N3O7/c1-15-11-17(13-20(23(15)33-4)25(31)28-35-6)19(9-7-8-10-22(30)27-34-5)18-12-16(2)24-21(14-18)29(3)26(32)36-24/h9,11-14H,7-8,10H2,1-6H3,(H,27,30)(H,28,31)/b19-9+
InChIKeyFYSYQJDIJVRTDS-DJKKODMXSA-N
MW497.55 g/mol
LogP3.33
Rot. Bonds10

About 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide

5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide (PubChem CID 16736435) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide
PubChem CID16736435
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide
SMILESCONC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)NOC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H31N3O7/c1-15-11-17(13-20(23(15)33-4)25(31)28-35-6)19(9-7-8-10-22(30)27-34-5)18-12-16(2)24-21(14-18)29(3)26(32)36-24/h9,11-14H,7-8,10H2,1-6H3,(H,27,30)(H,28,31)/b19-9+
InChIKeyFYSYQJDIJVRTDS-DJKKODMXSA-N
XLogP3.33
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide?
The IUPAC name of 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide (CID 16736435) is 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide.
What is the SMILES notation for 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide?
The canonical SMILES for 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide is CONC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)NOC)c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide?
The InChIKey is FYSYQJDIJVRTDS-DJKKODMXSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-15-11-17(13-20(23(15)33-4)25(31)28-35-6)19(9-7-8-10-22(30)27-34-5)18-12-16(2)24-21(14-18)29(3)26(32)36-24/h9,11-14H,7-8,10H2,1-6H3,(H,27,30)(H,28,31)/b19-9+.
What are the key properties of 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide?
5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide has a molecular weight of 497.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(methoxyamino)-6-oxohex-1-enyl]-N,2-dimethoxy-3-methylbenzamide is sourced from PubChem (CID 16736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).