[5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone

C25H28O2 — CID 149132545

IUPAC[5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28O2/c1-16-3-5-20(6-4-16)24(26)22-12-21(7-8-23(22)27-2)25-13-17-9-18(14-25)11-19(10-17)15-25/h3-8,12,17-19H,9-11,13-15H2,1-2H3
InChIKeyRCYTWJQFBBREOC-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.70
Rot. Bonds4

About [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone

[5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone (PubChem CID 149132545) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone
PubChem CID149132545
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name[5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28O2/c1-16-3-5-20(6-4-16)24(26)22-12-21(7-8-23(22)27-2)25-13-17-9-18(14-25)11-19(10-17)15-25/h3-8,12,17-19H,9-11,13-15H2,1-2H3
InChIKeyRCYTWJQFBBREOC-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone?
The IUPAC name of [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone (CID 149132545) is [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)c1ccc(C)cc1.
What is the InChIKey of [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone?
The InChIKey is RCYTWJQFBBREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c1-16-3-5-20(6-4-16)24(26)22-12-21(7-8-23(22)27-2)25-13-17-9-18(14-25)11-19(10-17)15-25/h3-8,12,17-19H,9-11,13-15H2,1-2H3.
What are the key properties of [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone?
[5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone has a molecular weight of 360.50 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-2-methoxyphenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 149132545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).