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

C24H24O4 — CID 90417568

IUPAC3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
SMILESCC#Cc1cc(COc2ccc(CCC(=O)O)c(C)c2C)c2oc(C)cc2c1
InChIInChI=1S/C24H24O4/c1-5-6-18-12-20-11-15(2)28-24(20)21(13-18)14-27-22-9-7-19(8-10-23(25)26)16(3)17(22)4/h7,9,11-13H,8,10,14H2,1-4H3,(H,25,26)
InChIKeyQROWYAQOEMUVKO-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.33
Rot. Bonds6

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

3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 90417568) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
PubChem CID90417568
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
SMILESCC#Cc1cc(COc2ccc(CCC(=O)O)c(C)c2C)c2oc(C)cc2c1
InChIInChI=1S/C24H24O4/c1-5-6-18-12-20-11-15(2)28-24(20)21(13-18)14-27-22-9-7-19(8-10-23(25)26)16(3)17(22)4/h7,9,11-13H,8,10,14H2,1-4H3,(H,25,26)
InChIKeyQROWYAQOEMUVKO-UHFFFAOYSA-N
XLogP5.33
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (CID 90417568) is 3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is CC#Cc1cc(COc2ccc(CCC(=O)O)c(C)c2C)c2oc(C)cc2c1.
What is the InChIKey of 3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The InChIKey is QROWYAQOEMUVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-5-6-18-12-20-11-15(2)28-24(20)21(13-18)14-27-22-9-7-19(8-10-23(25)26)16(3)17(22)4/h7,9,11-13H,8,10,14H2,1-4H3,(H,25,26).
What are the key properties of 3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 376.45 g/mol, XLogP of 5.33, 6 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-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90417568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).