3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid

C24H28O4 — CID 90441246

IUPAC3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
SMILESCCCc1cc2cc(C)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C24H28O4/c1-5-6-21-13-19-11-15(2)12-20(24(19)28-21)14-27-22-9-7-18(8-10-23(25)26)16(3)17(22)4/h7,9,11-13H,5-6,8,10,14H2,1-4H3,(H,25,26)
InChIKeyINMIZAAZBNYQLF-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.91
Rot. Bonds8

About 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid

3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 90441246) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
PubChem CID90441246
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
SMILESCCCc1cc2cc(C)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C24H28O4/c1-5-6-21-13-19-11-15(2)12-20(24(19)28-21)14-27-22-9-7-18(8-10-23(25)26)16(3)17(22)4/h7,9,11-13H,5-6,8,10,14H2,1-4H3,(H,25,26)
InChIKeyINMIZAAZBNYQLF-UHFFFAOYSA-N
XLogP5.91
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (CID 90441246) is 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is CCCc1cc2cc(C)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1.
What is the InChIKey of 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The InChIKey is INMIZAAZBNYQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-5-6-21-13-19-11-15(2)12-20(24(19)28-21)14-27-22-9-7-18(8-10-23(25)26)16(3)17(22)4/h7,9,11-13H,5-6,8,10,14H2,1-4H3,(H,25,26).
What are the key properties of 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 380.48 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90441246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).