9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate

C25H20BrNO4 — CID 169470836

About 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate (PubChem CID 169470836) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate
• PubChem CID: 169470836
• Molecular Formula: C25H20BrNO4
• Molecular Weight: 478.34 g/mol
• Exact Mass: 477.06
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate
• SMILES: O=C(NCC=Cc1cc2c(cc1Br)OCO2)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H20BrNO4/c26-22-13-24-23(30-15-31-24)12-16(22)6-5-11-27-25(28)29-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-10,12-13,21H,11,14-15H2,(H,27,28)
• InChIKey: NTWCIFNWDOUKFQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.34
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate (CID 169470836) is 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate is O=C(NCC=Cc1cc2c(cc1Br)OCO2)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate?

The InChIKey is NTWCIFNWDOUKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO4/c26-22-13-24-23(30-15-31-24)12-16(22)6-5-11-27-25(28)29-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-10,12-13,21H,11,14-15H2,(H,27,28).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate has a molecular weight of 478.34 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169470836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).