(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C26H22ClN3O4 — CID 126272637

About (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126272637) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 126272637
• Molecular Formula: C26H22ClN3O4
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.13
• IUPAC Name: (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)ccc2OCC(=O)Nc2ccccc2C)cc1
• InChI: InChI=1S/C26H22ClN3O4/c1-17-5-3-4-6-23(17)30-25(31)16-34-24-12-7-20(27)14-18(24)13-19(15-28)26(32)29-21-8-10-22(33-2)11-9-21/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b19-13-
• InChIKey: ZAIZNWMWXGPWJO-UYRXBGFRSA-N
• XLogP: 5.22
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 126272637) is (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)ccc2OCC(=O)Nc2ccccc2C)cc1.

What is the InChIKey of (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is ZAIZNWMWXGPWJO-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-17-5-3-4-6-23(17)30-25(31)16-34-24-12-7-20(27)14-18(24)13-19(15-28)26(32)29-21-8-10-22(33-2)11-9-21/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b19-13-.

What are the key properties of (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 475.93 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126272637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).