1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid

C28H27BrO3 — CID 139895924

IUPAC1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid
SMILESCOc1c(Br)cc(-c2c(C(=O)O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H27BrO3/c1-32-26-23(28-13-16-8-17(14-28)10-18(9-16)15-28)11-20(12-24(26)29)25-21-5-3-2-4-19(21)6-7-22(25)27(30)31/h2-7,11-12,16-18H,8-10,13-15H2,1H3,(H,30,31)
InChIKeyNQUHCNRAIXNDPE-UHFFFAOYSA-N
MW491.43 g/mol
LogP7.44
Rot. Bonds4

About 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid

1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid (PubChem CID 139895924) has the molecular formula C28H27BrO3 and a molecular weight of 491.43 g/mol. Its IUPAC name is 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid
PubChem CID139895924
Molecular FormulaC28H27BrO3
Molecular Weight491.43 g/mol
Exact Mass490.11
IUPAC Name1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid
SMILESCOc1c(Br)cc(-c2c(C(=O)O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H27BrO3/c1-32-26-23(28-13-16-8-17(14-28)10-18(9-16)15-28)11-20(12-24(26)29)25-21-5-3-2-4-19(21)6-7-22(25)27(30)31/h2-7,11-12,16-18H,8-10,13-15H2,1H3,(H,30,31)
InChIKeyNQUHCNRAIXNDPE-UHFFFAOYSA-N
XLogP7.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid
CID 67824541
[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate
CID 151887617
3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
CID 23219124
3-bromo-2-methoxy-5-phenylbenzoic acid
CID 50882923
CID 66755533
CID 66755533
lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid
CID 159001205
4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid
CID 70229192
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)
CID 139146760
2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid
CID 91110592
1-(7-methoxynaphthalen-1-yl)adamantane
CID 173329758
7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid
CID 87384020

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid (CID 139895924) is 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid is COc1c(Br)cc(-c2c(C(=O)O)ccc3ccccc23)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid?
The InChIKey is NQUHCNRAIXNDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrO3/c1-32-26-23(28-13-16-8-17(14-28)10-18(9-16)15-28)11-20(12-24(26)29)25-21-5-3-2-4-19(21)6-7-22(25)27(30)31/h2-7,11-12,16-18H,8-10,13-15H2,1H3,(H,30,31).
What are the key properties of 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid?
1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid has a molecular weight of 491.43 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139895924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).