4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol

C29H31ClFO5P — CID 156555558

About 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol

4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol (PubChem CID 156555558) has the molecular formula C29H31ClFO5P and a molecular weight of 544.99 g/mol. Its IUPAC name is 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol
• PubChem CID: 156555558
• Molecular Formula: C29H31ClFO5P
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.16
• IUPAC Name: 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol
• SMILES: Cc1cc(OC[P@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc2c1[C@@H](c1cc(F)c(O)c(C(C)C)c1)CC2
• InChI: InChI=1S/C29H31ClFO5P/c1-17(2)25-14-21(15-26(31)29(25)32)24-8-7-20-13-23(11-18(3)28(20)24)34-16-37(33)35-10-9-27(36-37)19-5-4-6-22(30)12-19/h4-6,11-15,17,24,27,32H,7-10,16H2,1-3H3/t24-,27+,37+/m1/s1
• InChIKey: GXACGJRNYXZKKO-BIGKXNSRSA-N
• XLogP: 8.40
• 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	544.99
LogP ≤ 5	8.40
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-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol?

The IUPAC name of 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol (CID 156555558) is 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol.

What is the SMILES notation for 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol?

The canonical SMILES for 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol is Cc1cc(OC[P@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc2c1[C@@H](c1cc(F)c(O)c(C(C)C)c1)CC2.

What is the InChIKey of 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol?

The InChIKey is GXACGJRNYXZKKO-BIGKXNSRSA-N. The full InChI is InChI=1S/C29H31ClFO5P/c1-17(2)25-14-21(15-26(31)29(25)32)24-8-7-20-13-23(11-18(3)28(20)24)34-16-37(33)35-10-9-27(36-37)19-5-4-6-22(30)12-19/h4-6,11-15,17,24,27,32H,7-10,16H2,1-3H3/t24-,27+,37+/m1/s1.

What are the key properties of 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol?

4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol has a molecular weight of 544.99 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-5-[[(2S,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-7-methyl-2,3-dihydro-1H-inden-1-yl]-2-fluoro-6-propan-2-ylphenol is sourced from PubChem (CID 156555558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).