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

C32H38NO6P — CID 67846625

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite (PubChem CID 67846625) has the molecular formula C32H38NO6P and a molecular weight of 563.63 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite
• PubChem CID: 67846625
• Molecular Formula: C32H38NO6P
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.24
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite
• SMILES: CCC(=C(c1ccc(OCCNCC2CCCCC2)cc1)c1ccc(OP(O)O)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H38NO6P/c1-2-29(26-12-17-30-31(20-26)38-22-37-30)32(25-10-15-28(16-11-25)39-40(34)35)24-8-13-27(14-9-24)36-19-18-33-21-23-6-4-3-5-7-23/h8-17,20,23,33-35H,2-7,18-19,21-22H2,1H3
• InChIKey: GGELCRFERDSWDO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 89.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite (CID 67846625) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite.

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

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite is CCC(=C(c1ccc(OCCNCC2CCCCC2)cc1)c1ccc(OP(O)O)cc1)c1ccc2c(c1)OCO2.

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

The InChIKey is GGELCRFERDSWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38NO6P/c1-2-29(26-12-17-30-31(20-26)38-22-37-30)32(25-10-15-28(16-11-25)39-40(34)35)24-8-13-27(14-9-24)36-19-18-33-21-23-6-4-3-5-7-23/h8-17,20,23,33-35H,2-7,18-19,21-22H2,1H3.

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite has a molecular weight of 563.63 g/mol, XLogP of 6.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 67846625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).