3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol

C27H34ClO5P — CID 155575582

About 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol

3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol (PubChem CID 155575582) has the molecular formula C27H34ClO5P and a molecular weight of 504.99 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol.

Molecular Properties

• Compound Name: 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
• PubChem CID: 155575582
• Molecular Formula: C27H34ClO5P
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.18
• IUPAC Name: 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
• SMILES: CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP2(=O)OCCC(c3cccc(Cl)c3)O2)c1
• InChI: InChI=1S/C27H34ClO5P/c1-3-4-5-9-20-16-24(29)27(22-11-6-8-19(2)15-22)26(17-20)33-34(30)31-14-13-25(32-34)21-10-7-12-23(28)18-21/h7,10,12,15-18,22,25,29H,3-6,8-9,11,13-14H2,1-2H3
• InChIKey: RGQIRSGFCFIWTP-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?

The IUPAC name of 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol (CID 155575582) is 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol.

What is the SMILES notation for 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?

The canonical SMILES for 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP2(=O)OCCC(c3cccc(Cl)c3)O2)c1.

What is the InChIKey of 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?

The InChIKey is RGQIRSGFCFIWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClO5P/c1-3-4-5-9-20-16-24(29)27(22-11-6-8-19(2)15-22)26(17-20)33-34(30)31-14-13-25(32-34)21-10-7-12-23(28)18-21/h7,10,12,15-18,22,25,29H,3-6,8-9,11,13-14H2,1-2H3.

What are the key properties of 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?

3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol has a molecular weight of 504.99 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol is sourced from PubChem (CID 155575582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).