2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid

C26H32O3 — CID 139794617

IUPAC2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(C)(c1ccc3c(c1)C(C)(C)CCC3(C)C)CO2
InChIInChI=1S/C26H32O3/c1-16(23(27)28)17-7-10-22-21(13-17)26(6,15-29-22)18-8-9-19-20(14-18)25(4,5)12-11-24(19,2)3/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,27,28)
InChIKeyMRIVVFCXZWUVPE-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.92
Rot. Bonds3

About 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid

2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid (PubChem CID 139794617) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid
PubChem CID139794617
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(C)(c1ccc3c(c1)C(C)(C)CCC3(C)C)CO2
InChIInChI=1S/C26H32O3/c1-16(23(27)28)17-7-10-22-21(13-17)26(6,15-29-22)18-8-9-19-20(14-18)25(4,5)12-11-24(19,2)3/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,27,28)
InChIKeyMRIVVFCXZWUVPE-UHFFFAOYSA-N
XLogP5.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid (CID 139794617) is 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid is CC(C(=O)O)c1ccc2c(c1)C(C)(c1ccc3c(c1)C(C)(C)CCC3(C)C)CO2.
What is the InChIKey of 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid?
The InChIKey is MRIVVFCXZWUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3/c1-16(23(27)28)17-7-10-22-21(13-17)26(6,15-29-22)18-8-9-19-20(14-18)25(4,5)12-11-24(19,2)3/h7-10,13-14,16H,11-12,15H2,1-6H3,(H,27,28).
What are the key properties of 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid?
2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid has a molecular weight of 392.54 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 139794617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).