4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol

C28H29Cl2O5P — CID 156555829

About 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol

4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol (PubChem CID 156555829) has the molecular formula C28H29Cl2O5P and a molecular weight of 547.42 g/mol. Its IUPAC name is 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol
• PubChem CID: 156555829
• Molecular Formula: C28H29Cl2O5P
• Molecular Weight: 547.42 g/mol
• Exact Mass: 546.11
• IUPAC Name: 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol
• SMILES: CC(C)c1cc([C@@H]2CCc3cc(OCP4(=O)OCC[C@@H](c5cccc(Cl)c5)O4)cc(Cl)c32)ccc1O
• InChI: InChI=1S/C28H29Cl2O5P/c1-17(2)24-14-18(7-9-26(24)31)23-8-6-20-13-22(15-25(30)28(20)23)33-16-36(32)34-11-10-27(35-36)19-4-3-5-21(29)12-19/h3-5,7,9,12-15,17,23,27,31H,6,8,10-11,16H2,1-2H3/t23-,27-,36?/m0/s1
• InChIKey: WJJBSFPYHYZXAE-LKWBIQFOSA-N
• XLogP: 8.61
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol?

The IUPAC name of 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol (CID 156555829) is 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol.

What is the SMILES notation for 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol?

The canonical SMILES for 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol is CC(C)c1cc([C@@H]2CCc3cc(OCP4(=O)OCC[C@@H](c5cccc(Cl)c5)O4)cc(Cl)c32)ccc1O.

What is the InChIKey of 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol?

The InChIKey is WJJBSFPYHYZXAE-LKWBIQFOSA-N. The full InChI is InChI=1S/C28H29Cl2O5P/c1-17(2)24-14-18(7-9-26(24)31)23-8-6-20-13-22(15-25(30)28(20)23)33-16-36(32)34-11-10-27(35-36)19-4-3-5-21(29)12-19/h3-5,7,9,12-15,17,23,27,31H,6,8,10-11,16H2,1-2H3/t23-,27-,36?/m0/s1.

What are the key properties of 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol?

4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol has a molecular weight of 547.42 g/mol, XLogP of 8.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-7-chloro-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]-2-propan-2-ylphenol is sourced from PubChem (CID 156555829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).