methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate

C45H59BrO10 — CID 69041083

About methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 69041083) has the molecular formula C45H59BrO10 and a molecular weight of 839.86 g/mol. Its IUPAC name is methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 69041083
• Molecular Formula: C45H59BrO10
• Molecular Weight: 839.86 g/mol
• Exact Mass: 838.33
• IUPAC Name: methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(OCCCCCCCCOc2cc(CBr)cc(OCCCCCCCCOc3ccc(/C=C/C(=O)OC)cc3OC)c2)c(OC)c1
• InChI: InChI=1S/C45H59BrO10/c1-49-42-31-35(19-23-44(47)51-3)17-21-40(42)55-27-15-11-7-5-9-13-25-53-38-29-37(34-46)30-39(33-38)54-26-14-10-6-8-12-16-28-56-41-22-18-36(32-43(41)50-2)20-24-45(48)52-4/h17-24,29-33H,5-16,25-28,34H2,1-4H3/b23-19+,24-20+
• InChIKey: IUYGNRPXHWBJQC-BLVCXSLXSA-N
• XLogP: 10.57
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.86
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate (CID 69041083) is methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCCCCCCCCOc2cc(CBr)cc(OCCCCCCCCOc3ccc(/C=C/C(=O)OC)cc3OC)c2)c(OC)c1.

What is the InChIKey of methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate?

The InChIKey is IUYGNRPXHWBJQC-BLVCXSLXSA-N. The full InChI is InChI=1S/C45H59BrO10/c1-49-42-31-35(19-23-44(47)51-3)17-21-40(42)55-27-15-11-7-5-9-13-25-53-38-29-37(34-46)30-39(33-38)54-26-14-10-6-8-12-16-28-56-41-22-18-36(32-43(41)50-2)20-24-45(48)52-4/h17-24,29-33H,5-16,25-28,34H2,1-4H3/b23-19+,24-20+.

What are the key properties of methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate?

methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 839.86 g/mol, XLogP of 10.57, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 69041083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).