(Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide

C27H31Cl2N3O4 — CID 6216072

About (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide

(Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide (PubChem CID 6216072) has the molecular formula C27H31Cl2N3O4 and a molecular weight of 532.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide
• PubChem CID: 6216072
• Molecular Formula: C27H31Cl2N3O4
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.17
• IUPAC Name: (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide
• SMILES: CCCCCCCCNC(=O)/C(C#N)=C\c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)c(OC)c1
• InChI: InChI=1S/C27H31Cl2N3O4/c1-3-4-5-6-7-8-14-31-27(34)20(17-30)15-19-12-13-23(24(16-19)35-2)36-18-25(33)32-26-21(28)10-9-11-22(26)29/h9-13,15-16H,3-8,14,18H2,1-2H3,(H,31,34)(H,32,33)/b20-15-
• InChIKey: YSVLHVPKFPFMJS-HKWRFOASSA-N
• XLogP: 6.40
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide (CID 6216072) is (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C\c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)c(OC)c1.

What is the InChIKey of (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide?

The InChIKey is YSVLHVPKFPFMJS-HKWRFOASSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4/c1-3-4-5-6-7-8-14-31-27(34)20(17-30)15-19-12-13-23(24(16-19)35-2)36-18-25(33)32-26-21(28)10-9-11-22(26)29/h9-13,15-16H,3-8,14,18H2,1-2H3,(H,31,34)(H,32,33)/b20-15-.

What are the key properties of (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide?

(Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide has a molecular weight of 532.47 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide is sourced from PubChem (CID 6216072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).