methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate

C31H28Cl2N2O5 — CID 77251151

About methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate

methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate (PubChem CID 77251151) has the molecular formula C31H28Cl2N2O5 and a molecular weight of 579.48 g/mol. Its IUPAC name is methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate
• PubChem CID: 77251151
• Molecular Formula: C31H28Cl2N2O5
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.14
• IUPAC Name: methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate
• SMILES: COC(=O)CCCOc1ccc(-c2cccc(C=Cc3ncc(C(C(=O)OC)c4ccc(Cl)cc4Cl)[nH]3)c2)cc1
• InChI: InChI=1S/C31H28Cl2N2O5/c1-38-29(36)7-4-16-40-24-12-9-21(10-13-24)22-6-3-5-20(17-22)8-15-28-34-19-27(35-28)30(31(37)39-2)25-14-11-23(32)18-26(25)33/h3,5-6,8-15,17-19,30H,4,7,16H2,1-2H3,(H,34,35)
• InChIKey: WHMXOFMDCQMFPN-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate?

The IUPAC name of methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate (CID 77251151) is methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate.

What is the SMILES notation for methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate?

The canonical SMILES for methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(-c2cccc(C=Cc3ncc(C(C(=O)OC)c4ccc(Cl)cc4Cl)[nH]3)c2)cc1.

What is the InChIKey of methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate?

The InChIKey is WHMXOFMDCQMFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N2O5/c1-38-29(36)7-4-16-40-24-12-9-21(10-13-24)22-6-3-5-20(17-22)8-15-28-34-19-27(35-28)30(31(37)39-2)25-14-11-23(32)18-26(25)33/h3,5-6,8-15,17-19,30H,4,7,16H2,1-2H3,(H,34,35).

What are the key properties of methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate?

methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate has a molecular weight of 579.48 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate is sourced from PubChem (CID 77251151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).