1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane

C24H27BrO2 — CID 67209072

IUPAC1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane
SMILESCOc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C24H27BrO2/c1-26-23-11-22(27-15-16-5-3-2-4-6-16)20(10-21(23)25)24-12-17-7-18(13-24)9-19(8-17)14-24/h2-6,10-11,17-19H,7-9,12-15H2,1H3
InChIKeyZMCXNPBBOHCNOP-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.50
Rot. Bonds5

About 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane

1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane (PubChem CID 67209072) has the molecular formula C24H27BrO2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane.

Molecular Properties

Compound Name1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane
PubChem CID67209072
Molecular FormulaC24H27BrO2
Molecular Weight427.38 g/mol
Exact Mass426.12
IUPAC Name1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane
SMILESCOc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C24H27BrO2/c1-26-23-11-22(27-15-16-5-3-2-4-6-16)20(10-21(23)25)24-12-17-7-18(13-24)9-19(8-17)14-24/h2-6,10-11,17-19H,7-9,12-15H2,1H3
InChIKeyZMCXNPBBOHCNOP-UHFFFAOYSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid
CID 67209081
1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane
CID 87929939
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
CID 19068276
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 70922113
3-(4-bromo-5-methoxy-2-phenylmethoxyphenyl)azetidine
CID 166080761
(5-bromo-4-methoxy-2-phenylmethoxyphenoxy)-tert-butyl-dimethylsilane
CID 59089862
6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
CID 10673818
3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
CID 19388000

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane?
The IUPAC name of 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane (CID 67209072) is 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane.
What is the SMILES notation for 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane?
The canonical SMILES for 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane is COc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1Br.
What is the InChIKey of 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane?
The InChIKey is ZMCXNPBBOHCNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrO2/c1-26-23-11-22(27-15-16-5-3-2-4-6-16)20(10-21(23)25)24-12-17-7-18(13-24)9-19(8-17)14-24/h2-6,10-11,17-19H,7-9,12-15H2,1H3.
What are the key properties of 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane?
1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane has a molecular weight of 427.38 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane is sourced from PubChem (CID 67209072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).