N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C24H22Cl2FNO4 — CID 66540723

About N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 66540723) has the molecular formula C24H22Cl2FNO4 and a molecular weight of 478.35 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
• PubChem CID: 66540723
• Molecular Formula: C24H22Cl2FNO4
• Molecular Weight: 478.35 g/mol
• Exact Mass: 477.09
• IUPAC Name: N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
• SMILES: CCOc1cc(CNc2ccc3c(c2)OCCO3)c(Cl)cc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C24H22Cl2FNO4/c1-2-29-22-10-15(13-28-16-6-7-21-23(11-16)31-9-8-30-21)19(26)12-24(22)32-14-17-18(25)4-3-5-20(17)27/h3-7,10-12,28H,2,8-9,13-14H2,1H3
• InChIKey: OXZCXEXVHSJQRD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.35
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?

The IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 66540723) is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?

The canonical SMILES for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCOc1cc(CNc2ccc3c(c2)OCCO3)c(Cl)cc1OCc1c(F)cccc1Cl.

What is the InChIKey of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?

The InChIKey is OXZCXEXVHSJQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FNO4/c1-2-29-22-10-15(13-28-16-6-7-21-23(11-16)31-9-8-30-21)19(26)12-24(22)32-14-17-18(25)4-3-5-20(17)27/h3-7,10-12,28H,2,8-9,13-14H2,1H3.

What are the key properties of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 478.35 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 66540723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).