(2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole

C28H31O3P — CID 177440894

About (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole

(2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole (PubChem CID 177440894) has the molecular formula C28H31O3P and a molecular weight of 446.53 g/mol. Its IUPAC name is (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole.

Molecular Properties

• Compound Name: (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole
• PubChem CID: 177440894
• Molecular Formula: C28H31O3P
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.20
• IUPAC Name: (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole
• SMILES: COc1cccc(OC)c1-c1cccc2c1P(C(C)(C)C)[C@H](C/C=C/c1ccccc1)O2
• InChI: InChI=1S/C28H31O3P/c1-28(2,3)32-25(19-9-14-20-12-7-6-8-13-20)31-24-18-10-15-21(27(24)32)26-22(29-4)16-11-17-23(26)30-5/h6-18,25H,19H2,1-5H3/b14-9+/t25-,32?/m1/s1
• InChIKey: SIFWCDVOJZROCA-RFFXGZTHSA-N
• XLogP: 7.10
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole?

The IUPAC name of (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole (CID 177440894) is (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole.

What is the SMILES notation for (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole?

The canonical SMILES for (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole is COc1cccc(OC)c1-c1cccc2c1P(C(C)(C)C)[C@H](C/C=C/c1ccccc1)O2.

What is the InChIKey of (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole?

The InChIKey is SIFWCDVOJZROCA-RFFXGZTHSA-N. The full InChI is InChI=1S/C28H31O3P/c1-28(2,3)32-25(19-9-14-20-12-7-6-8-13-20)31-24-18-10-15-21(27(24)32)26-22(29-4)16-11-17-23(26)30-5/h6-18,25H,19H2,1-5H3/b14-9+/t25-,32?/m1/s1.

What are the key properties of (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole?

(2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole has a molecular weight of 446.53 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 177440894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).