3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C27H26ClNO3 — CID 76617112

About 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 76617112) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
• PubChem CID: 76617112
• Molecular Formula: C27H26ClNO3
• Molecular Weight: 447.96 g/mol
• Exact Mass: 447.16
• IUPAC Name: 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
• SMILES: CC(C)(C)c1ccc(C(=CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H26ClNO3/c1-27(2,3)20-8-4-18(5-9-20)23(19-6-10-21(28)11-7-19)17-26(30)29-22-12-13-24-25(16-22)32-15-14-31-24/h4-13,16-17H,14-15H2,1-3H3,(H,29,30)
• InChIKey: XUVMOZYPXVGNDU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.96
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?

The IUPAC name of 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 76617112) is 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?

The canonical SMILES for 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is CC(C)(C)c1ccc(C(=CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?

The InChIKey is XUVMOZYPXVGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-27(2,3)20-8-4-18(5-9-20)23(19-6-10-21(28)11-7-19)17-26(30)29-22-12-13-24-25(16-22)32-15-14-31-24/h4-13,16-17H,14-15H2,1-3H3,(H,29,30).

What are the key properties of 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?

3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 447.96 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 76617112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).