6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid

C30H31NO3Se — CID 10673818

IUPAC6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
SMILESCc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1[Se]c1ccc(C(=O)O)cn1
InChIInChI=1S/C30H31NO3Se/c1-19-9-26(34-18-20-5-3-2-4-6-20)25(30-14-21-10-22(15-30)12-23(11-21)16-30)13-27(19)35-28-8-7-24(17-31-28)29(32)33/h2-9,13,17,21-23H,10-12,14-16,18H2,1H3,(H,32,33)
InChIKeyGTOBUCBVHINQHC-UHFFFAOYSA-N
MW532.54 g/mol
LogP4.79
Rot. Bonds7

About 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid

6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid (PubChem CID 10673818) has the molecular formula C30H31NO3Se and a molecular weight of 532.54 g/mol. Its IUPAC name is 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
PubChem CID10673818
Molecular FormulaC30H31NO3Se
Molecular Weight532.54 g/mol
Exact Mass533.15
IUPAC Name6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
SMILESCc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1[Se]c1ccc(C(=O)O)cn1
InChIInChI=1S/C30H31NO3Se/c1-19-9-26(34-18-20-5-3-2-4-6-20)25(30-14-21-10-22(15-30)12-23(11-21)16-30)13-27(19)35-28-8-7-24(17-31-28)29(32)33/h2-9,13,17,21-23H,10-12,14-16,18H2,1H3,(H,32,33)
InChIKeyGTOBUCBVHINQHC-UHFFFAOYSA-N
XLogP4.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid (CID 10673818) is 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid is Cc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1[Se]c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid?
The InChIKey is GTOBUCBVHINQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3Se/c1-19-9-26(34-18-20-5-3-2-4-6-20)25(30-14-21-10-22(15-30)12-23(11-21)16-30)13-27(19)35-28-8-7-24(17-31-28)29(32)33/h2-9,13,17,21-23H,10-12,14-16,18H2,1H3,(H,32,33).
What are the key properties of 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid?
6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid has a molecular weight of 532.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid is sourced from PubChem (CID 10673818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).