ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate

C31H27BrF2N2O6 — CID 86759034

About ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate

ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate (PubChem CID 86759034) has the molecular formula C31H27BrF2N2O6 and a molecular weight of 641.47 g/mol. Its IUPAC name is ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate
• PubChem CID: 86759034
• Molecular Formula: C31H27BrF2N2O6
• Molecular Weight: 641.47 g/mol
• Exact Mass: 640.10
• IUPAC Name: ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc([N+](=O)[O-])c3C)cc2)ccc1Br
• InChI: InChI=1S/C31H27BrF2N2O6/c1-3-40-31(37)19-41-30-16-25(13-14-26(30)32)42-24-11-7-21(8-12-24)17-35(18-22-9-10-23(33)15-27(22)34)28-5-4-6-29(20(28)2)36(38)39/h4-16H,3,17-19H2,1-2H3
• InChIKey: MKMCTDCBGBKNQI-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 91.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.47
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate (CID 86759034) is ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate is CCOC(=O)COc1cc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc([N+](=O)[O-])c3C)cc2)ccc1Br.

What is the InChIKey of ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate?

The InChIKey is MKMCTDCBGBKNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrF2N2O6/c1-3-40-31(37)19-41-30-16-25(13-14-26(30)32)42-24-11-7-21(8-12-24)17-35(18-22-9-10-23(33)15-27(22)34)28-5-4-6-29(20(28)2)36(38)39/h4-16H,3,17-19H2,1-2H3.

What are the key properties of ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate?

ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate has a molecular weight of 641.47 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]phenoxy]acetate is sourced from PubChem (CID 86759034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).