methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate

C25H26N2O6 — CID 6483644

IUPACmethyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
SMILESCOC(=O)CCC/C=C(/c1cc(C)c2on(C)c(=O)c2c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C25H26N2O6/c1-14-10-16(12-19-22(14)33-27(4)24(19)29)18(8-6-7-9-21(28)31-5)17-11-15(2)23-20(13-17)26(3)25(30)32-23/h8,10-13H,6-7,9H2,1-5H3/b18-8-
InChIKeyOOUKTVSPSJOIOG-LSCVHKIXSA-N
MW450.49 g/mol
LogP3.97
Rot. Bonds6

About methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate

methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate (PubChem CID 6483644) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
PubChem CID6483644
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namemethyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
SMILESCOC(=O)CCC/C=C(/c1cc(C)c2on(C)c(=O)c2c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C25H26N2O6/c1-14-10-16(12-19-22(14)33-27(4)24(19)29)18(8-6-7-9-21(28)31-5)17-11-15(2)23-20(13-17)26(3)25(30)32-23/h8,10-13H,6-7,9H2,1-5H3/b18-8-
InChIKeyOOUKTVSPSJOIOG-LSCVHKIXSA-N
XLogP3.97
TPSA96.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.97
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 (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate?
The IUPAC name of methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate (CID 6483644) is methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate.
What is the SMILES notation for methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate?
The canonical SMILES for methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate is COC(=O)CCC/C=C(/c1cc(C)c2on(C)c(=O)c2c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate?
The InChIKey is OOUKTVSPSJOIOG-LSCVHKIXSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-14-10-16(12-19-22(14)33-27(4)24(19)29)18(8-6-7-9-21(28)31-5)17-11-15(2)23-20(13-17)26(3)25(30)32-23/h8,10-13H,6-7,9H2,1-5H3/b18-8-.
What are the key properties of methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate?
methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate has a molecular weight of 450.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate is sourced from PubChem (CID 6483644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).