9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate

C27H26N2O5 — CID 170493161

About 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170493161) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate
• PubChem CID: 170493161
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate
• SMILES: CCOc1ccc([N+](=O)[O-])cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H26N2O5/c1-2-33-26-15-14-20(29(31)32)17-19(26)9-7-8-16-28-27(30)34-18-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-7,9-15,17,25H,2,8,16,18H2,1H3,(H,28,30)
• InChIKey: HVGRJRNWHJKFFT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate (CID 170493161) is 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate is CCOc1ccc([N+](=O)[O-])cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate?

The InChIKey is HVGRJRNWHJKFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-2-33-26-15-14-20(29(31)32)17-19(26)9-7-8-16-28-27(30)34-18-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-7,9-15,17,25H,2,8,16,18H2,1H3,(H,28,30).

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 458.51 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).