3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide

C28H22ClN3O2 — CID 67124500

About 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide

3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 67124500) has the molecular formula C28H22ClN3O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 67124500
• Molecular Formula: C28H22ClN3O2
• Molecular Weight: 467.96 g/mol
• Exact Mass: 467.14
• IUPAC Name: 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
• SMILES: N#CCCNC(=O)C(=Cc1cccc(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C28H22ClN3O2/c29-23-7-3-5-20(17-23)18-26(28(33)31-16-4-15-30)21-10-13-25(14-11-21)34-19-24-12-9-22-6-1-2-8-27(22)32-24/h1-3,5-14,17-18H,4,16,19H2,(H,31,33)
• InChIKey: FOEBWOLESWXVNV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.96
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (CID 67124500) is 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The canonical SMILES for 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is N#CCCNC(=O)C(=Cc1cccc(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)cc1.

What is the InChIKey of 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The InChIKey is FOEBWOLESWXVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O2/c29-23-7-3-5-20(17-23)18-26(28(33)31-16-4-15-30)21-10-13-25(14-11-21)34-19-24-12-9-22-6-1-2-8-27(22)32-24/h1-3,5-14,17-18H,4,16,19H2,(H,31,33).

What are the key properties of 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 467.96 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 67124500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).