2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid

C24H26N2O2 — CID 164855436

IUPAC2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid
SMILESCC(C)c1cc(-c2ccccc2Nc2ccccc2C(=O)O)cc(C(C)C)n1
InChIInChI=1S/C24H26N2O2/c1-15(2)22-13-17(14-23(26-22)16(3)4)18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)24(27)28/h5-16,25H,1-4H3,(H,27,28)
InChIKeyLLMJSYXZIZBJLM-UHFFFAOYSA-N
MW374.48 g/mol
LogP6.44
Rot. Bonds6

About 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid

2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid (PubChem CID 164855436) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid
PubChem CID164855436
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid
SMILESCC(C)c1cc(-c2ccccc2Nc2ccccc2C(=O)O)cc(C(C)C)n1
InChIInChI=1S/C24H26N2O2/c1-15(2)22-13-17(14-23(26-22)16(3)4)18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)24(27)28/h5-16,25H,1-4H3,(H,27,28)
InChIKeyLLMJSYXZIZBJLM-UHFFFAOYSA-N
XLogP6.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid?
The IUPAC name of 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid (CID 164855436) is 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid.
What is the SMILES notation for 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid?
The canonical SMILES for 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid is CC(C)c1cc(-c2ccccc2Nc2ccccc2C(=O)O)cc(C(C)C)n1.
What is the InChIKey of 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid?
The InChIKey is LLMJSYXZIZBJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-15(2)22-13-17(14-23(26-22)16(3)4)18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)24(27)28/h5-16,25H,1-4H3,(H,27,28).
What are the key properties of 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid?
2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid is sourced from PubChem (CID 164855436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).