methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C21H18Br2Cl2O5 — CID 140509036

About methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 140509036) has the molecular formula C21H18Br2Cl2O5 and a molecular weight of 581.08 g/mol. Its IUPAC name is methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 140509036
• Molecular Formula: C21H18Br2Cl2O5
• Molecular Weight: 581.08 g/mol
• Exact Mass: 577.89
• IUPAC Name: methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC=C(Br)Br)c(Cl)c1
• InChI: InChI=1S/C21H18Br2Cl2O5/c1-27-12-16(21(26)28-2)15-6-4-3-5-13(15)11-30-14-9-17(24)20(18(25)10-14)29-8-7-19(22)23/h3-7,9-10,12H,8,11H2,1-2H3/b16-12+
• InChIKey: QCQFXZGJWQNANQ-FOWTUZBSSA-N
• XLogP: 6.74
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 140509036) is methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(Cl)c(OCC=C(Br)Br)c(Cl)c1.

What is the InChIKey of methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is QCQFXZGJWQNANQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H18Br2Cl2O5/c1-27-12-16(21(26)28-2)15-6-4-3-5-13(15)11-30-14-9-17(24)20(18(25)10-14)29-8-7-19(22)23/h3-7,9-10,12H,8,11H2,1-2H3/b16-12+.

What are the key properties of methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 581.08 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 140509036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).