2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium

C34H34N2O5P+ — CID 175075052

About 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium

2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium (PubChem CID 175075052) has the molecular formula C34H34N2O5P+ and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium.

Molecular Properties

• Compound Name: 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium
• PubChem CID: 175075052
• Molecular Formula: C34H34N2O5P+
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.22
• IUPAC Name: 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium
• SMILES: Cc1cc(CNCC[PH+]=O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C34H33N2O5P/c1-23-15-29(20-36-11-14-42-37)33(40-21-26-6-3-5-25(16-26)19-35)18-32(23)41-22-28-7-4-8-30(24(28)2)27-9-10-31-34(17-27)39-13-12-38-31/h3-10,15-18,36H,11-14,20-22H2,1-2H3/p+1
• InChIKey: LFHJQRRRFAVVRL-UHFFFAOYSA-O
• XLogP: 6.88
• TPSA: 89.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium?

The IUPAC name of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium (CID 175075052) is 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium.

What is the SMILES notation for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium?

The canonical SMILES for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium is Cc1cc(CNCC[PH+]=O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.

What is the InChIKey of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium?

The InChIKey is LFHJQRRRFAVVRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33N2O5P/c1-23-15-29(20-36-11-14-42-37)33(40-21-26-6-3-5-25(16-26)19-35)18-32(23)41-22-28-7-4-8-30(24(28)2)27-9-10-31-34(17-27)39-13-12-38-31/h3-10,15-18,36H,11-14,20-22H2,1-2H3/p+1.

What are the key properties of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium?

2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium has a molecular weight of 581.63 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium is sourced from PubChem (CID 175075052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).