(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

C27H24ClN3O5 — CID 126387965

About (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126387965) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 126387965
• Molecular Formula: C27H24ClN3O5
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.14
• IUPAC Name: (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)COc2c(Cl)cc(/C=C(\C#N)C(=O)Nc3cccc(C)c3)cc2OC)cc1
• InChI: InChI=1S/C27H24ClN3O5/c1-17-5-4-6-21(11-17)31-27(33)19(15-29)12-18-13-23(28)26(24(14-18)35-3)36-16-25(32)30-20-7-9-22(34-2)10-8-20/h4-14H,16H2,1-3H3,(H,30,32)(H,31,33)/b19-12+
• InChIKey: XHZMDJQWFVMVOJ-XDHOZWIPSA-N
• XLogP: 5.23
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 126387965) is (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is COc1ccc(NC(=O)COc2c(Cl)cc(/C=C(\C#N)C(=O)Nc3cccc(C)c3)cc2OC)cc1.

What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The InChIKey is XHZMDJQWFVMVOJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-17-5-4-6-21(11-17)31-27(33)19(15-29)12-18-13-23(28)26(24(14-18)35-3)36-16-25(32)30-20-7-9-22(34-2)10-8-20/h4-14H,16H2,1-3H3,(H,30,32)(H,31,33)/b19-12+.

What are the key properties of (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 505.96 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126387965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).