3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H18Cl2N2O6 — CID 170881834

About 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170881834) has the molecular formula C24H18Cl2N2O6 and a molecular weight of 501.32 g/mol. Its IUPAC name is 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170881834
• Molecular Formula: C24H18Cl2N2O6
• Molecular Weight: 501.32 g/mol
• Exact Mass: 500.05
• IUPAC Name: 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(NC(Cc1c(Cl)ccc([N+](=O)[O-])c1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C24H18Cl2N2O6/c25-19-9-10-21(28(32)33)22(26)17(19)11-20(23(29)30)27-24(31)34-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-10,18,20H,11-12H2,(H,27,31)(H,29,30)
• InChIKey: BHLVZQXMUBEUNW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.32
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170881834) is 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1c(Cl)ccc([N+](=O)[O-])c1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is BHLVZQXMUBEUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O6/c25-19-9-10-21(28(32)33)22(26)17(19)11-20(23(29)30)27-24(31)34-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-10,18,20H,11-12H2,(H,27,31)(H,29,30).

What are the key properties of 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 501.32 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170881834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).