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

C29H27ClN2O3 — CID 67124755

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

3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 67124755) has the molecular formula C29H27ClN2O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 67124755
• Molecular Formula: C29H27ClN2O3
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.17
• IUPAC Name: 3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
• SMILES: CCC(C)(O)NC(=O)C(=Cc1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C29H27ClN2O3/c1-3-29(2,34)32-28(33)26(18-20-8-13-23(30)14-9-20)21-11-16-25(17-12-21)35-19-24-15-10-22-6-4-5-7-27(22)31-24/h4-18,34H,3,19H2,1-2H3,(H,32,33)
• InChIKey: VMWONMDDVLLODK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of 3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (CID 67124755) is 3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for 3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is CCC(C)(O)NC(=O)C(=Cc1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.

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

The InChIKey is VMWONMDDVLLODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3/c1-3-29(2,34)32-28(33)26(18-20-8-13-23(30)14-9-20)21-11-16-25(17-12-21)35-19-24-15-10-22-6-4-5-7-27(22)31-24/h4-18,34H,3,19H2,1-2H3,(H,32,33).

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

3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 487.00 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 67124755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).