2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C27H29Br4NO8 — CID 167071208

About 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 167071208) has the molecular formula C27H29Br4NO8 and a molecular weight of 815.14 g/mol. Its IUPAC name is 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 167071208
• Molecular Formula: C27H29Br4NO8
• Molecular Weight: 815.14 g/mol
• Exact Mass: 810.86
• IUPAC Name: 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)OCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCOC=O)c(Br)c2)cc1Br
• InChI: InChI=1S/C27H29Br4NO8/c1-16(2)25(34)39-6-5-32-26(35)40-10-9-38-24-21(30)13-18(14-22(24)31)27(3,4)17-11-19(28)23(20(29)12-17)37-8-7-36-15-33/h11-15H,1,5-10H2,2-4H3,(H,32,35)
• InChIKey: NPIRLLBBRSQVCD-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.14
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 167071208) is 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCOC=O)c(Br)c2)cc1Br.

What is the InChIKey of 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is NPIRLLBBRSQVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Br4NO8/c1-16(2)25(34)39-6-5-32-26(35)40-10-9-38-24-21(30)13-18(14-22(24)31)27(3,4)17-11-19(28)23(20(29)12-17)37-8-7-36-15-33/h11-15H,1,5-10H2,2-4H3,(H,32,35).

What are the key properties of 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 815.14 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 167071208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).