[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate

C31H25Cl2NO5 — CID 19185117

About [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 19185117) has the molecular formula C31H25Cl2NO5 and a molecular weight of 562.45 g/mol. Its IUPAC name is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
• PubChem CID: 19185117
• Molecular Formula: C31H25Cl2NO5
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.11
• IUPAC Name: [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)ccc1OCc1ccccc1C
• InChI: InChI=1S/C31H25Cl2NO5/c1-20-5-3-4-6-23(20)19-38-28-15-7-21(17-29(28)37-2)8-16-30(35)39-25-12-9-22(10-13-25)31(36)34-27-18-24(32)11-14-26(27)33/h3-18H,19H2,1-2H3,(H,34,36)/b16-8+
• InChIKey: WUYYXLREAHVKLY-LZYBPNLTSA-N
• XLogP: 7.76
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?

The IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 19185117) is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate.

What is the SMILES notation for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?

The canonical SMILES for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)ccc1OCc1ccccc1C.

What is the InChIKey of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?

The InChIKey is WUYYXLREAHVKLY-LZYBPNLTSA-N. The full InChI is InChI=1S/C31H25Cl2NO5/c1-20-5-3-4-6-23(20)19-38-28-15-7-21(17-29(28)37-2)8-16-30(35)39-25-12-9-22(10-13-25)31(36)34-27-18-24(32)11-14-26(27)33/h3-18H,19H2,1-2H3,(H,34,36)/b16-8+.

What are the key properties of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 562.45 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 19185117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).