1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane

C28H38O — CID 168737597

IUPAC1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
SMILESCOc1c(C23CC4CC(CC(C4)C2)C3)cc(C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38O/c1-17-3-24(27-11-18-5-19(12-27)7-20(6-18)13-27)26(29-2)25(4-17)28-14-21-8-22(15-28)10-23(9-21)16-28/h3-4,18-23H,5-16H2,1-2H3
InChIKeyQTBAISAZDFNAAB-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.94
Rot. Bonds3

About 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane

1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane (PubChem CID 168737597) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane.

Molecular Properties

Compound Name1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
PubChem CID168737597
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Name1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
SMILESCOc1c(C23CC4CC(CC(C4)C2)C3)cc(C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38O/c1-17-3-24(27-11-18-5-19(12-27)7-20(6-18)13-27)26(29-2)25(4-17)28-14-21-8-22(15-28)10-23(9-21)16-28/h3-4,18-23H,5-16H2,1-2H3
InChIKeyQTBAISAZDFNAAB-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
1-[3-(1-adamantyl)-5-methylphenyl]adamantane
CID 178165770
1-[2-[[2-(1-adamantyl)-4-methylphenoxy]amino]oxy-5-methylphenyl]adamantane
CID 57431403
[5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid
CID 22345460
2-[2-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]-6-[2-[3-(2-adamantyl)-2-methoxy-5-methylphenyl]-5-methylphenyl]pyridine;carbanide;zirconium(2+)
CID 174049529
5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde
CID 88525555
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde
CID 54151186
1-(7-methoxynaphthalen-1-yl)adamantane
CID 173329758
1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
CID 170320636
4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
CID 59309101
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane?
The IUPAC name of 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane (CID 168737597) is 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane.
What is the SMILES notation for 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane?
The canonical SMILES for 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane is COc1c(C23CC4CC(CC(C4)C2)C3)cc(C)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane?
The InChIKey is QTBAISAZDFNAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O/c1-17-3-24(27-11-18-5-19(12-27)7-20(6-18)13-27)26(29-2)25(4-17)28-14-21-8-22(15-28)10-23(9-21)16-28/h3-4,18-23H,5-16H2,1-2H3.
What are the key properties of 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane?
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane has a molecular weight of 390.61 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane is sourced from PubChem (CID 168737597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).