9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate

C25H23ClN2O2 — CID 170491945

About 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170491945) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
• PubChem CID: 170491945
• Molecular Formula: C25H23ClN2O2
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.14
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
• SMILES: Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)n1
• InChI: InChI=1S/C25H23ClN2O2/c1-17-13-14-18(24(26)28-17)8-6-7-15-27-25(29)30-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-14,23H,7,15-16H2,1H3,(H,27,29)
• InChIKey: RPUCJTCIOCXVAF-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate (CID 170491945) is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate is Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)n1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate?

The InChIKey is RPUCJTCIOCXVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-17-13-14-18(24(26)28-17)8-6-7-15-27-25(29)30-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-14,23H,7,15-16H2,1H3,(H,27,29).

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 418.92 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).