1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane

C34H42O2 — CID 24880244

IUPAC1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane
SMILESCOc1ccc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H42O2/c1-35-31-5-3-27(13-29(31)33-15-21-7-22(16-33)9-23(8-21)17-33)28-4-6-32(36-2)30(14-28)34-18-24-10-25(19-34)12-26(11-24)20-34/h3-6,13-14,21-26H,7-12,15-20H2,1-2H3
InChIKeySDMSVURKQNRAEU-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.31
Rot. Bonds5

About 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane

1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane (PubChem CID 24880244) has the molecular formula C34H42O2 and a molecular weight of 482.71 g/mol. Its IUPAC name is 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane.

Molecular Properties

Compound Name1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane
PubChem CID24880244
Molecular FormulaC34H42O2
Molecular Weight482.71 g/mol
Exact Mass482.32
IUPAC Name1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane
SMILESCOc1ccc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H42O2/c1-35-31-5-3-27(13-29(31)33-15-21-7-22(16-33)9-23(8-21)17-33)28-4-6-32(36-2)30(14-28)34-18-24-10-25(19-34)12-26(11-24)20-34/h3-6,13-14,21-26H,7-12,15-20H2,1-2H3
InChIKeySDMSVURKQNRAEU-UHFFFAOYSA-N
XLogP8.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane?
The IUPAC name of 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane (CID 24880244) is 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane.
What is the SMILES notation for 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane?
The canonical SMILES for 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane is COc1ccc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane?
The InChIKey is SDMSVURKQNRAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O2/c1-35-31-5-3-27(13-29(31)33-15-21-7-22(16-33)9-23(8-21)17-33)28-4-6-32(36-2)30(14-28)34-18-24-10-25(19-34)12-26(11-24)20-34/h3-6,13-14,21-26H,7-12,15-20H2,1-2H3.
What are the key properties of 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane?
1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane has a molecular weight of 482.71 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane is sourced from PubChem (CID 24880244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).