6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid

C28H27ClN2O3 — CID 155133547

IUPAC6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Nc2ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc2)n1
InChIInChI=1S/C28H27ClN2O3/c29-23-13-20(28-14-17-10-18(15-28)12-19(11-17)16-28)4-9-25(23)34-22-7-5-21(6-8-22)30-26-3-1-2-24(31-26)27(32)33/h1-9,13,17-19H,10-12,14-16H2,(H,30,31)(H,32,33)
InChIKeyDLVGQNWVMFGWFR-UHFFFAOYSA-N
MW474.99 g/mol
LogP7.44
Rot. Bonds6

About 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid

6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid (PubChem CID 155133547) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid
PubChem CID155133547
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Nc2ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc2)n1
InChIInChI=1S/C28H27ClN2O3/c29-23-13-20(28-14-17-10-18(15-28)12-19(11-17)16-28)4-9-25(23)34-22-7-5-21(6-8-22)30-26-3-1-2-24(31-26)27(32)33/h1-9,13,17-19H,10-12,14-16H2,(H,30,31)(H,32,33)
InChIKeyDLVGQNWVMFGWFR-UHFFFAOYSA-N
XLogP7.44
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid (CID 155133547) is 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid is O=C(O)c1cccc(Nc2ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc2)n1.
What is the InChIKey of 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid?
The InChIKey is DLVGQNWVMFGWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c29-23-13-20(28-14-17-10-18(15-28)12-19(11-17)16-28)4-9-25(23)34-22-7-5-21(6-8-22)30-26-3-1-2-24(31-26)27(32)33/h1-9,13,17-19H,10-12,14-16H2,(H,30,31)(H,32,33).
What are the key properties of 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid?
6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid has a molecular weight of 474.99 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid is sourced from PubChem (CID 155133547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).