(E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide

C24H17Br2ClN2O3 — CID 126054463

About (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126054463) has the molecular formula C24H17Br2ClN2O3 and a molecular weight of 576.67 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 126054463
• Molecular Formula: C24H17Br2ClN2O3
• Molecular Weight: 576.67 g/mol
• Exact Mass: 573.93
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C24H17Br2ClN2O3/c1-31-20-8-6-19(7-9-20)29-24(30)17(13-28)10-16-11-18(25)12-21(26)23(16)32-14-15-4-2-3-5-22(15)27/h2-12H,14H2,1H3,(H,29,30)/b17-10+
• InChIKey: QRHLHDRVMDZCQC-LICLKQGHSA-N
• XLogP: 7.00
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 126054463) is (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OCc2ccccc2Cl)cc1.

What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is QRHLHDRVMDZCQC-LICLKQGHSA-N. The full InChI is InChI=1S/C24H17Br2ClN2O3/c1-31-20-8-6-19(7-9-20)29-24(30)17(13-28)10-16-11-18(25)12-21(26)23(16)32-14-15-4-2-3-5-22(15)27/h2-12H,14H2,1H3,(H,29,30)/b17-10+.

What are the key properties of (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?

(E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 576.67 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126054463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).