[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate

C28H21ClN4O4 — CID 42743446

About [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate

[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate (PubChem CID 42743446) has the molecular formula C28H21ClN4O4 and a molecular weight of 512.95 g/mol. Its IUPAC name is [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate
• PubChem CID: 42743446
• Molecular Formula: C28H21ClN4O4
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.13
• IUPAC Name: [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate
• SMILES: Cc1ccn2c(NCc3ccccc3)c(-c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3Cl)nc2c1
• InChI: InChI=1S/C28H21ClN4O4/c1-18-13-14-32-25(15-18)31-26(27(32)30-17-19-7-3-2-4-8-19)22-9-5-6-10-24(22)37-28(34)21-12-11-20(33(35)36)16-23(21)29/h2-16,30H,17H2,1H3
• InChIKey: RISJGYZTBWUTKE-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate?

The IUPAC name of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate (CID 42743446) is [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate.

What is the SMILES notation for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate?

The canonical SMILES for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate is Cc1ccn2c(NCc3ccccc3)c(-c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3Cl)nc2c1.

What is the InChIKey of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate?

The InChIKey is RISJGYZTBWUTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O4/c1-18-13-14-32-25(15-18)31-26(27(32)30-17-19-7-3-2-4-8-19)22-9-5-6-10-24(22)37-28(34)21-12-11-20(33(35)36)16-23(21)29/h2-16,30H,17H2,1H3.

What are the key properties of [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate?

[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate has a molecular weight of 512.95 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 42743446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).