2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid

C29H30O5 — CID 66725688

IUPAC2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid
SMILESCc1cc(O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2(CC2)C3C(C)C(=O)O)c1C
InChIInChI=1S/C29H30O5/c1-16-12-21(30)13-17(2)26(16)23-7-5-6-20(18(23)3)15-33-22-8-9-24-25(14-22)34-29(10-11-29)27(24)19(4)28(31)32/h5-9,12-14,19,27,30H,10-11,15H2,1-4H3,(H,31,32)
InChIKeyRBEHVXWMLSYPIS-UHFFFAOYSA-N
MW458.55 g/mol
LogP6.29
Rot. Bonds6

About 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid

2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid (PubChem CID 66725688) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid
PubChem CID66725688
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid
SMILESCc1cc(O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2(CC2)C3C(C)C(=O)O)c1C
InChIInChI=1S/C29H30O5/c1-16-12-21(30)13-17(2)26(16)23-7-5-6-20(18(23)3)15-33-22-8-9-24-25(14-22)34-29(10-11-29)27(24)19(4)28(31)32/h5-9,12-14,19,27,30H,10-11,15H2,1-4H3,(H,31,32)
InChIKeyRBEHVXWMLSYPIS-UHFFFAOYSA-N
XLogP6.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid?
The IUPAC name of 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid (CID 66725688) is 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid.
What is the SMILES notation for 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid?
The canonical SMILES for 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid is Cc1cc(O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2(CC2)C3C(C)C(=O)O)c1C.
What is the InChIKey of 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid?
The InChIKey is RBEHVXWMLSYPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O5/c1-16-12-21(30)13-17(2)26(16)23-7-5-6-20(18(23)3)15-33-22-8-9-24-25(14-22)34-29(10-11-29)27(24)19(4)28(31)32/h5-9,12-14,19,27,30H,10-11,15H2,1-4H3,(H,31,32).
What are the key properties of 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid?
2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid has a molecular weight of 458.55 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid is sourced from PubChem (CID 66725688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).