7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron

C32H37ClFeNOP — CID 162295067

About 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron

7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron (PubChem CID 162295067) has the molecular formula C32H37ClFeNOP and a molecular weight of 573.93 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron.

Molecular Properties

• Compound Name: 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron
• PubChem CID: 162295067
• Molecular Formula: C32H37ClFeNOP
• Molecular Weight: 573.93 g/mol
• Exact Mass: 573.17
• IUPAC Name: 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron
• SMILES: C1CCCC1.C[C@@H](/N=C1\OCc2cccc(Cl)c21)C1CCCC1P(c1ccccc1)c1ccccc1.[Fe]
• InChI: InChI=1S/C27H27ClNOP.C5H10.Fe/c1-19(29-27-26-20(18-30-27)10-8-16-24(26)28)23-15-9-17-25(23)31(21-11-4-2-5-12-21)22-13-6-3-7-14-22;1-2-4-5-3-1;/h2-8,10-14,16,19,23,25H,9,15,17-18H2,1H3;1-5H2;/b29-27-;;/t19-,23?,25?;;/m1../s1
• InChIKey: LSZCBPKYOYCEDC-QVRZNDNLSA-N
• XLogP: 8.25
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.93
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron?

The IUPAC name of 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron (CID 162295067) is 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron.

What is the SMILES notation for 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron?

The canonical SMILES for 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron is C1CCCC1.C[C@@H](/N=C1\OCc2cccc(Cl)c21)C1CCCC1P(c1ccccc1)c1ccccc1.[Fe].

What is the InChIKey of 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron?

The InChIKey is LSZCBPKYOYCEDC-QVRZNDNLSA-N. The full InChI is InChI=1S/C27H27ClNOP.C5H10.Fe/c1-19(29-27-26-20(18-30-27)10-8-16-24(26)28)23-15-9-17-25(23)31(21-11-4-2-5-12-21)22-13-6-3-7-14-22;1-2-4-5-3-1;/h2-8,10-14,16,19,23,25H,9,15,17-18H2,1H3;1-5H2;/b29-27-;;/t19-,23?,25?;;/m1../s1.

What are the key properties of 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron?

7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron has a molecular weight of 573.93 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]-3H-2-benzofuran-1-imine;cyclopentane;iron is sourced from PubChem (CID 162295067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).