3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid

C27H30O4 — CID 67598085

IUPAC3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C1(C)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H30O4/c1-26(15-31-24-5-3-19(25(28)29)10-21(24)26)22-11-20(4-6-23(22)30-2)27-12-16-7-17(13-27)9-18(8-16)14-27/h3-6,10-11,16-18H,7-9,12-15H2,1-2H3,(H,28,29)
InChIKeyXDMWCQRUFIRKSM-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.56
Rot. Bonds4

About 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid

3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid (PubChem CID 67598085) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid
PubChem CID67598085
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C1(C)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H30O4/c1-26(15-31-24-5-3-19(25(28)29)10-21(24)26)22-11-20(4-6-23(22)30-2)27-12-16-7-17(13-27)9-18(8-16)14-27/h3-6,10-11,16-18H,7-9,12-15H2,1-2H3,(H,28,29)
InChIKeyXDMWCQRUFIRKSM-UHFFFAOYSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid (CID 67598085) is 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C1(C)COc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid?
The InChIKey is XDMWCQRUFIRKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-26(15-31-24-5-3-19(25(28)29)10-21(24)26)22-11-20(4-6-23(22)30-2)27-12-16-7-17(13-27)9-18(8-16)14-27/h3-6,10-11,16-18H,7-9,12-15H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid?
3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid has a molecular weight of 418.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 67598085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).