methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate

C28H32O4 — CID 15385053

IUPACmethyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC2(C)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C28H32O4/c1-27(16-32-25-11-20(26(29)31-3)4-6-22(25)27)21-5-7-23(24(12-21)30-2)28-13-17-8-18(14-28)10-19(9-17)15-28/h4-7,11-12,17-19H,8-10,13-16H2,1-3H3
InChIKeyTWSIIDUNGGGROY-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.65
Rot. Bonds4

About methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate

methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate (PubChem CID 15385053) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate
PubChem CID15385053
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Namemethyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC2(C)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C28H32O4/c1-27(16-32-25-11-20(26(29)31-3)4-6-22(25)27)21-5-7-23(24(12-21)30-2)28-13-17-8-18(14-28)10-19(9-17)15-28/h4-7,11-12,17-19H,8-10,13-16H2,1-3H3
InChIKeyTWSIIDUNGGGROY-UHFFFAOYSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate?
The IUPAC name of methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate (CID 15385053) is methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate is COC(=O)c1ccc2c(c1)OCC2(C)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate?
The InChIKey is TWSIIDUNGGGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c1-27(16-32-25-11-20(26(29)31-3)4-6-22(25)27)21-5-7-23(24(12-21)30-2)28-13-17-8-18(14-28)10-19(9-17)15-28/h4-7,11-12,17-19H,8-10,13-16H2,1-3H3.
What are the key properties of methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate?
methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate is sourced from PubChem (CID 15385053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).