1-(4-bromo-3,5-dimethoxyphenyl)adamantane

C18H23BrO2 — CID 71662253

IUPAC1-(4-bromo-3,5-dimethoxyphenyl)adamantane
SMILESCOc1cc(C23CC4CC(CC(C4)C2)C3)cc(OC)c1Br
InChIInChI=1S/C18H23BrO2/c1-20-15-6-14(7-16(21-2)17(15)19)18-8-11-3-12(9-18)5-13(4-11)10-18/h6-7,11-13H,3-5,8-10H2,1-2H3
InChIKeyVQVZWZBIHGFJID-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.93
Rot. Bonds3

About 1-(4-bromo-3,5-dimethoxyphenyl)adamantane

1-(4-bromo-3,5-dimethoxyphenyl)adamantane (PubChem CID 71662253) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethoxyphenyl)adamantane.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethoxyphenyl)adamantane
PubChem CID71662253
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name1-(4-bromo-3,5-dimethoxyphenyl)adamantane
SMILESCOc1cc(C23CC4CC(CC(C4)C2)C3)cc(OC)c1Br
InChIInChI=1S/C18H23BrO2/c1-20-15-6-14(7-16(21-2)17(15)19)18-8-11-3-12(9-18)5-13(4-11)10-18/h6-7,11-13H,3-5,8-10H2,1-2H3
InChIKeyVQVZWZBIHGFJID-UHFFFAOYSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-Adamantyl)-5-bromoanisole
CID 53814882
2-Bromo-1,3-dimethoxy-5-methylbenzene
CID 13529961
2-bromo-5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethoxybenzene
CID 155556808
[3-(1-Adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate
CID 162405796
2-Bromo-5-(tert-butyl)-1,3-dimethoxybenzene
CID 332298
1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1lambda5-phosphinine
CID 145168811
2-Bromo-5-(1,1-dimethylheptyl)-1,3-dimethoxybenzene
CID 13843393
1-bromo-4-[(3S)-5,5-dimethyl-1-phenylhexan-3-yl]-2-methoxybenzene
CID 154708987
(e)-1-(4-Bromostyryl)-3,5-dimethoxy-2-(4-methoxybenzyl)benzene
CID 175647416
2-Bromo-1,5-dimethoxy-3-(2-methyloctan-2-yl)benzene
CID 13843391
2-Bromo-1,3-diethoxy-5-(2-methyloctan-2-yl)benzene
CID 13843395
(E)-2-bromo-1,3-dimethoxy-5-styrylbenzene
CID 10018825

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethoxyphenyl)adamantane?
The IUPAC name of 1-(4-bromo-3,5-dimethoxyphenyl)adamantane (CID 71662253) is 1-(4-bromo-3,5-dimethoxyphenyl)adamantane.
What is the SMILES notation for 1-(4-bromo-3,5-dimethoxyphenyl)adamantane?
The canonical SMILES for 1-(4-bromo-3,5-dimethoxyphenyl)adamantane is COc1cc(C23CC4CC(CC(C4)C2)C3)cc(OC)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethoxyphenyl)adamantane?
The InChIKey is VQVZWZBIHGFJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2/c1-20-15-6-14(7-16(21-2)17(15)19)18-8-11-3-12(9-18)5-13(4-11)10-18/h6-7,11-13H,3-5,8-10H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethoxyphenyl)adamantane?
1-(4-bromo-3,5-dimethoxyphenyl)adamantane has a molecular weight of 351.28 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethoxyphenyl)adamantane is sourced from PubChem (CID 71662253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).