3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C28H21ClN2O7 — CID 170882407

About 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882407) has the molecular formula C28H21ClN2O7 and a molecular weight of 532.94 g/mol. Its IUPAC name is 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882407
• Molecular Formula: C28H21ClN2O7
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.10
• IUPAC Name: 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(NC(Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H21ClN2O7/c29-24-13-16(31(35)36)9-11-22(24)26-12-10-17(38-26)14-25(27(32)33)30-28(34)37-15-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-13,23,25H,14-15H2,(H,30,34)(H,32,33)
• InChIKey: NXNUIRMVVOBILA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 131.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882407) is 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is NXNUIRMVVOBILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O7/c29-24-13-16(31(35)36)9-11-22(24)26-12-10-17(38-26)14-25(27(32)33)30-28(34)37-15-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-13,23,25H,14-15H2,(H,30,34)(H,32,33).

What are the key properties of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 532.94 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).