2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid

C31H29ClN2O4 — CID 53385677

About 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid

2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid (PubChem CID 53385677) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
• PubChem CID: 53385677
• Molecular Formula: C31H29ClN2O4
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
• SMILES: CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C34CC5CC(CC(C5)C3)C4)c(C(=O)O)c2)nc1
• InChI: InChI=1S/C31H29ClN2O4/c1-34(23-5-3-22(32)4-6-23)24-7-9-27(33-17-24)28(35)21-2-8-25(26(13-21)30(37)38)29(36)31-14-18-10-19(15-31)12-20(11-18)16-31/h2-9,13,17-20H,10-12,14-16H2,1H3,(H,37,38)
• InChIKey: LTRUKFLUBBAKFB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 87.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?

The IUPAC name of 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid (CID 53385677) is 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid.

What is the SMILES notation for 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?

The canonical SMILES for 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C34CC5CC(CC(C5)C3)C4)c(C(=O)O)c2)nc1.

What is the InChIKey of 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?

The InChIKey is LTRUKFLUBBAKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O4/c1-34(23-5-3-22(32)4-6-23)24-7-9-27(33-17-24)28(35)21-2-8-25(26(13-21)30(37)38)29(36)31-14-18-10-19(15-31)12-20(11-18)16-31/h2-9,13,17-20H,10-12,14-16H2,1H3,(H,37,38).

What are the key properties of 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?

2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid has a molecular weight of 529.04 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 53385677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).