[5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate

C25H27NO6 — CID 54493502

IUPAC[5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate
SMILESCOc1c(C)c2c(c(OC(C)=O)c1CC=Cc1cccc(C)c1C(=O)N(C)C)C(=O)OC2
InChIInChI=1S/C25H27NO6/c1-14-9-7-10-17(20(14)24(28)26(4)5)11-8-12-18-22(30-6)15(2)19-13-31-25(29)21(19)23(18)32-16(3)27/h7-11H,12-13H2,1-6H3
InChIKeyXXKZLFUDOQXYHI-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.87
Rot. Bonds6

About [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate

[5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate (PubChem CID 54493502) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate
PubChem CID54493502
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate
SMILESCOc1c(C)c2c(c(OC(C)=O)c1CC=Cc1cccc(C)c1C(=O)N(C)C)C(=O)OC2
InChIInChI=1S/C25H27NO6/c1-14-9-7-10-17(20(14)24(28)26(4)5)11-8-12-18-22(30-6)15(2)19-13-31-25(29)21(19)23(18)32-16(3)27/h7-11H,12-13H2,1-6H3
InChIKeyXXKZLFUDOQXYHI-UHFFFAOYSA-N
XLogP3.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate?
The IUPAC name of [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate (CID 54493502) is [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate.
What is the SMILES notation for [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate?
The canonical SMILES for [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate is COc1c(C)c2c(c(OC(C)=O)c1CC=Cc1cccc(C)c1C(=O)N(C)C)C(=O)OC2.
What is the InChIKey of [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate?
The InChIKey is XXKZLFUDOQXYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-14-9-7-10-17(20(14)24(28)26(4)5)11-8-12-18-22(30-6)15(2)19-13-31-25(29)21(19)23(18)32-16(3)27/h7-11H,12-13H2,1-6H3.
What are the key properties of [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate?
[5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate has a molecular weight of 437.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate is sourced from PubChem (CID 54493502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).