[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite

C27H30NO6P — CID 67847034

About [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite

[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite (PubChem CID 67847034) has the molecular formula C27H30NO6P and a molecular weight of 495.51 g/mol. Its IUPAC name is [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite
• PubChem CID: 67847034
• Molecular Formula: C27H30NO6P
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.18
• IUPAC Name: [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite
• SMILES: CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(O)O)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30NO6P/c1-4-24(21-9-14-25-26(17-21)33-18-32-25)27(20-7-12-23(13-8-20)34-35(29)30)19-5-10-22(11-6-19)31-16-15-28(2)3/h5-14,17,29-30H,4,15-16,18H2,1-3H3/b27-24+
• InChIKey: DBWZOZLUUZRGBA-SOYKGTTHSA-N
• XLogP: 5.32
• TPSA: 80.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite?

The IUPAC name of [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite (CID 67847034) is [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite.

What is the SMILES notation for [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite?

The canonical SMILES for [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(O)O)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite?

The InChIKey is DBWZOZLUUZRGBA-SOYKGTTHSA-N. The full InChI is InChI=1S/C27H30NO6P/c1-4-24(21-9-14-25-26(17-21)33-18-32-25)27(20-7-12-23(13-8-20)34-35(29)30)19-5-10-22(11-6-19)31-16-15-28(2)3/h5-14,17,29-30H,4,15-16,18H2,1-3H3/b27-24+.

What are the key properties of [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite?

[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite has a molecular weight of 495.51 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 67847034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).