9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C32H34BNO6 — CID 170811492

About 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811492) has the molecular formula C32H34BNO6 and a molecular weight of 539.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811492
• Molecular Formula: C32H34BNO6
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.25
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: COc1ccc(C=O)c(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C32H34BNO6/c1-31(2)32(3,4)40-33(39-31)23(16-22-17-24(37-5)15-14-21(22)19-35)18-34-30(36)38-20-29-27-12-8-6-10-25(27)26-11-7-9-13-28(26)29/h6-17,19,29H,18,20H2,1-5H3,(H,34,36)
• InChIKey: VQTYELWEMUFXKS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811492) is 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1ccc(C=O)c(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is VQTYELWEMUFXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BNO6/c1-31(2)32(3,4)40-33(39-31)23(16-22-17-24(37-5)15-14-21(22)19-35)18-34-30(36)38-20-29-27-12-8-6-10-25(27)26-11-7-9-13-28(26)29/h6-17,19,29H,18,20H2,1-5H3,(H,34,36).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 539.44 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(2-formyl-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).