ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate

C34H39BrClN3O5 — CID 70179414

About ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate (PubChem CID 70179414) has the molecular formula C34H39BrClN3O5 and a molecular weight of 685.06 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate
• PubChem CID: 70179414
• Molecular Formula: C34H39BrClN3O5
• Molecular Weight: 685.06 g/mol
• Exact Mass: 683.18
• IUPAC Name: ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1Cc1c(CN(C(=O)CCC(C)C)c2ccc(OC(C)C)cc2Cl)nc2ccccn12
• InChI: InChI=1S/C34H39BrClN3O5/c1-6-42-34(41)21-43-31-14-11-25(35)17-24(31)18-30-28(37-32-9-7-8-16-38(30)32)20-39(33(40)15-10-22(2)3)29-13-12-26(19-27(29)36)44-23(4)5/h7-9,11-14,16-17,19,22-23H,6,10,15,18,20-21H2,1-5H3
• InChIKey: LCOOXMFWWKANEV-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.06
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate (CID 70179414) is ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1Cc1c(CN(C(=O)CCC(C)C)c2ccc(OC(C)C)cc2Cl)nc2ccccn12.

What is the InChIKey of ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate?

The InChIKey is LCOOXMFWWKANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrClN3O5/c1-6-42-34(41)21-43-31-14-11-25(35)17-24(31)18-30-28(37-32-9-7-8-16-38(30)32)20-39(33(40)15-10-22(2)3)29-13-12-26(19-27(29)36)44-23(4)5/h7-9,11-14,16-17,19,22-23H,6,10,15,18,20-21H2,1-5H3.

What are the key properties of ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate?

ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate has a molecular weight of 685.06 g/mol, XLogP of 8.04, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[[2-[[2-chloro-N-(4-methylpentanoyl)-4-propan-2-yloxyanilino]methyl]imidazo[1,2-a]pyridin-3-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 70179414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).