(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C26H21Cl2N3O4 — CID 126276954

About (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126276954) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 126276954
• Molecular Formula: C26H21Cl2N3O4
• Molecular Weight: 510.38 g/mol
• Exact Mass: 509.09
• IUPAC Name: (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C26H21Cl2N3O4/c1-16-6-8-21(13-22(16)28)30-25(32)15-35-23-9-7-17(11-24(23)34-2)10-18(14-29)26(33)31-20-5-3-4-19(27)12-20/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b18-10-
• InChIKey: RCVQJQQVDJRGDW-ZDLGFXPLSA-N
• XLogP: 5.87
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.38
LogP ≤ 5	5.87
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-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 126276954) is (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The InChIKey is RCVQJQQVDJRGDW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-16-6-8-21(13-22(16)28)30-25(32)15-35-23-9-7-17(11-24(23)34-2)10-18(14-29)26(33)31-20-5-3-4-19(27)12-20/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b18-10-.

What are the key properties of (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 510.38 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126276954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).