3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C25H21Cl2NO5 — CID 4132327

About 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 4132327) has the molecular formula C25H21Cl2NO5 and a molecular weight of 486.35 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
• PubChem CID: 4132327
• Molecular Formula: C25H21Cl2NO5
• Molecular Weight: 486.35 g/mol
• Exact Mass: 485.08
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2ccc3c(c2)OCCO3)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H21Cl2NO5/c1-30-23-13-16(5-8-21(23)33-15-18-19(26)3-2-4-20(18)27)6-10-25(29)28-17-7-9-22-24(14-17)32-12-11-31-22/h2-10,13-14H,11-12,15H2,1H3,(H,28,29)
• InChIKey: WFPLJGJSXDNOTD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.35
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 4132327) is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc3c(c2)OCCO3)ccc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?

The InChIKey is WFPLJGJSXDNOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO5/c1-30-23-13-16(5-8-21(23)33-15-18-19(26)3-2-4-20(18)27)6-10-25(29)28-17-7-9-22-24(14-17)32-12-11-31-22/h2-10,13-14H,11-12,15H2,1H3,(H,28,29).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 486.35 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 4132327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).