6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one

C24H22O5 — CID 54732123

IUPAC6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCc1cc(C)cc(COc2ccc3oc(-c4oc(=O)c(C)c(O)c4C)cc3c2)c1
InChIInChI=1S/C24H22O5/c1-13-7-14(2)9-17(8-13)12-27-19-5-6-20-18(10-19)11-21(28-20)23-15(3)22(25)16(4)24(26)29-23/h5-11,25H,12H2,1-4H3
InChIKeySKKSQUYITHQAPU-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.57
Rot. Bonds4

About 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one

6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one (PubChem CID 54732123) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
PubChem CID54732123
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCc1cc(C)cc(COc2ccc3oc(-c4oc(=O)c(C)c(O)c4C)cc3c2)c1
InChIInChI=1S/C24H22O5/c1-13-7-14(2)9-17(8-13)12-27-19-5-6-20-18(10-19)11-21(28-20)23-15(3)22(25)16(4)24(26)29-23/h5-11,25H,12H2,1-4H3
InChIKeySKKSQUYITHQAPU-UHFFFAOYSA-N
XLogP5.57
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one (CID 54732123) is 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one is Cc1cc(C)cc(COc2ccc3oc(-c4oc(=O)c(C)c(O)c4C)cc3c2)c1.
What is the InChIKey of 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The InChIKey is SKKSQUYITHQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-13-7-14(2)9-17(8-13)12-27-19-5-6-20-18(10-19)11-21(28-20)23-15(3)22(25)16(4)24(26)29-23/h5-11,25H,12H2,1-4H3.
What are the key properties of 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one has a molecular weight of 390.44 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 54732123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).