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]-5-fluoro-2-propan-2-ylphenol

C28H28Cl2FO5P — CID 156555830

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]-5-fluoro-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]-5-fluoro-2-propan-2-ylphenol (PubChem CID 156555830) has the molecular formula C28H28Cl2FO5P and a molecular weight of 565.41 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]-5-fluoro-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]-5-fluoro-2-propan-2-ylphenol
• PubChem CID: 156555830
• Molecular Formula: C28H28Cl2FO5P
• Molecular Weight: 565.41 g/mol
• Exact Mass: 564.10
• 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]-5-fluoro-2-propan-2-ylphenol
• SMILES: CC(C)c1cc([C@@H]2CCc3cc(OCP4(=O)OCC[C@@H](c5cccc(Cl)c5)O4)cc(Cl)c32)c(F)cc1O
• InChI: InChI=1S/C28H28Cl2FO5P/c1-16(2)22-13-23(25(31)14-26(22)32)21-7-6-18-11-20(12-24(30)28(18)21)34-15-37(33)35-9-8-27(36-37)17-4-3-5-19(29)10-17/h3-5,10-14,16,21,27,32H,6-9,15H2,1-2H3/t21-,27-,37?/m0/s1
• InChIKey: DUJPDJMGCKPVFA-LXZJLADISA-N
• XLogP: 8.75
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.41
LogP ≤ 5	8.75
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]-5-fluoro-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]-5-fluoro-2-propan-2-ylphenol (CID 156555830) 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]-5-fluoro-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]-5-fluoro-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]-5-fluoro-2-propan-2-ylphenol is CC(C)c1cc([C@@H]2CCc3cc(OCP4(=O)OCC[C@@H](c5cccc(Cl)c5)O4)cc(Cl)c32)c(F)cc1O.

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]-5-fluoro-2-propan-2-ylphenol?

The InChIKey is DUJPDJMGCKPVFA-LXZJLADISA-N. The full InChI is InChI=1S/C28H28Cl2FO5P/c1-16(2)22-13-23(25(31)14-26(22)32)21-7-6-18-11-20(12-24(30)28(18)21)34-15-37(33)35-9-8-27(36-37)17-4-3-5-19(29)10-17/h3-5,10-14,16,21,27,32H,6-9,15H2,1-2H3/t21-,27-,37?/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]-5-fluoro-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]-5-fluoro-2-propan-2-ylphenol has a molecular weight of 565.41 g/mol, XLogP of 8.75, 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]-5-fluoro-2-propan-2-ylphenol is sourced from PubChem (CID 156555830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).