4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol

C28H31Cl2O4P — CID 89151068

About 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol

4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol (PubChem CID 89151068) has the molecular formula C28H31Cl2O4P and a molecular weight of 533.43 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol
• PubChem CID: 89151068
• Molecular Formula: C28H31Cl2O4P
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol
• SMILES: Cc1cccc([C@@H]2CCO[P@](=O)(CCc3cc(Cl)c(Cc4ccc(O)c(C(C)C)c4)c(Cl)c3)O2)c1
• InChI: InChI=1S/C28H31Cl2O4P/c1-18(2)23-14-20(7-8-27(23)31)15-24-25(29)16-21(17-26(24)30)10-12-35(32)33-11-9-28(34-35)22-6-4-5-19(3)13-22/h4-8,13-14,16-18,28,31H,9-12,15H2,1-3H3/t28-,35+/m0/s1
• InChIKey: DISZJRNIUFJNBL-JADSYQMUSA-N
• XLogP: 8.64
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol?

The IUPAC name of 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol (CID 89151068) is 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol.

What is the SMILES notation for 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol?

The canonical SMILES for 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol is Cc1cccc([C@@H]2CCO[P@](=O)(CCc3cc(Cl)c(Cc4ccc(O)c(C(C)C)c4)c(Cl)c3)O2)c1.

What is the InChIKey of 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol?

The InChIKey is DISZJRNIUFJNBL-JADSYQMUSA-N. The full InChI is InChI=1S/C28H31Cl2O4P/c1-18(2)23-14-20(7-8-27(23)31)15-24-25(29)16-21(17-26(24)30)10-12-35(32)33-11-9-28(34-35)22-6-4-5-19(3)13-22/h4-8,13-14,16-18,28,31H,9-12,15H2,1-3H3/t28-,35+/m0/s1.

What are the key properties of 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol?

4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 533.43 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dichloro-4-[2-[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]ethyl]phenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 89151068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).