methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C27H23BrO5 — CID 16747804

About methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 16747804) has the molecular formula C27H23BrO5 and a molecular weight of 507.38 g/mol. Its IUPAC name is methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 16747804
• Molecular Formula: C27H23BrO5
• Molecular Weight: 507.38 g/mol
• Exact Mass: 506.07
• IUPAC Name: methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1
• InChI: InChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-9-4-3-6-21(24)17-33-23-8-5-7-20(16-23)26(29)15-12-19-10-13-22(28)14-11-19/h3-16,18H,17H2,1-2H3/b15-12+,25-18+
• InChIKey: ZTSKMWPASCRPEF-WLMJRQBISA-N
• XLogP: 6.08
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	6.08
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-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 16747804) is methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1.

What is the InChIKey of methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is ZTSKMWPASCRPEF-WLMJRQBISA-N. The full InChI is InChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-9-4-3-6-21(24)17-33-23-8-5-7-20(16-23)26(29)15-12-19-10-13-22(28)14-11-19/h3-16,18H,17H2,1-2H3/b15-12+,25-18+.

What are the key properties of methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 507.38 g/mol, XLogP of 6.08, 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-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 16747804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).