tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane

C33H46NO4P — CID 143570027

About tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane

tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane (PubChem CID 143570027) has the molecular formula C33H46NO4P and a molecular weight of 551.71 g/mol. Its IUPAC name is tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane
• PubChem CID: 143570027
• Molecular Formula: C33H46NO4P
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.32
• IUPAC Name: tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane
• SMILES: CC.CC(C)n1c(/C=C/C2CC(CC(=O)OC(C)(C)C)OC(C)(C)O2)c(-c2ccc(P)cc2)c2ccccc21
• InChI: InChI=1S/C31H40NO4P.C2H6/c1-20(2)32-26-11-9-8-10-25(26)29(21-12-15-24(37)16-13-21)27(32)17-14-22-18-23(35-31(6,7)34-22)19-28(33)36-30(3,4)5;1-2/h8-17,20,22-23H,18-19,37H2,1-7H3;1-2H3/b17-14+
• InChIKey: XBFRWYHEVZFRLP-KLSJZZFUSA-N
• XLogP: 8.07
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane?

The IUPAC name of tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane (CID 143570027) is tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane.

What is the SMILES notation for tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane?

The canonical SMILES for tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane is CC.CC(C)n1c(/C=C/C2CC(CC(=O)OC(C)(C)C)OC(C)(C)O2)c(-c2ccc(P)cc2)c2ccccc21.

What is the InChIKey of tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane?

The InChIKey is XBFRWYHEVZFRLP-KLSJZZFUSA-N. The full InChI is InChI=1S/C31H40NO4P.C2H6/c1-20(2)32-26-11-9-8-10-25(26)29(21-12-15-24(37)16-13-21)27(32)17-14-22-18-23(35-31(6,7)34-22)19-28(33)36-30(3,4)5;1-2/h8-17,20,22-23H,18-19,37H2,1-7H3;1-2H3/b17-14+;.

What are the key properties of tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane?

tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane has a molecular weight of 551.71 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane is sourced from PubChem (CID 143570027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).