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

C27H22Cl2O5 — CID 16748672

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

methyl (E)-2-[2-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 16748672) has the molecular formula C27H22Cl2O5 and a molecular weight of 497.37 g/mol. Its IUPAC name is methyl (E)-2-[2-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 16748672
• Molecular Formula: C27H22Cl2O5
• Molecular Weight: 497.37 g/mol
• Exact Mass: 496.08
• IUPAC Name: methyl (E)-2-[2-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(Cl)cc1C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C27H22Cl2O5/c1-32-17-23(27(31)33-2)21-9-5-3-8-19(21)16-34-26-14-12-20(28)15-22(26)25(30)13-11-18-7-4-6-10-24(18)29/h3-15,17H,16H2,1-2H3/b13-11+,23-17+
• InChIKey: GFDYSDBIUGAVMG-DUXZTLNWSA-N
• XLogP: 6.63
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.37
LogP ≤ 5	6.63
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-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 16748672) is methyl (E)-2-[2-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

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

The canonical SMILES for methyl (E)-2-[2-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(Cl)cc1C(=O)/C=C/c1ccccc1Cl.

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

The InChIKey is GFDYSDBIUGAVMG-DUXZTLNWSA-N. The full InChI is InChI=1S/C27H22Cl2O5/c1-32-17-23(27(31)33-2)21-9-5-3-8-19(21)16-34-26-14-12-20(28)15-22(26)25(30)13-11-18-7-4-6-10-24(18)29/h3-15,17H,16H2,1-2H3/b13-11+,23-17+.

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

methyl (E)-2-[2-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 497.37 g/mol, XLogP of 6.63, 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-[[4-chloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 16748672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).