(2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne

C33H46ClO5P — CID 143339894

About (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne

(2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne (PubChem CID 143339894) has the molecular formula C33H46ClO5P and a molecular weight of 589.15 g/mol. Its IUPAC name is (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne.

Molecular Properties

• Compound Name: (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne
• PubChem CID: 143339894
• Molecular Formula: C33H46ClO5P
• Molecular Weight: 589.15 g/mol
• Exact Mass: 588.28
• IUPAC Name: (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne
• SMILES: C#CC.CCC.CCC(/C=C(\C)Cc1c(C)cc(OCP2(=O)OCCC(c3cccc(Cl)c3)O2)cc1C)=C(/C)O
• InChI: InChI=1S/C27H34ClO5P.C3H8.C3H4/c1-6-22(21(5)29)12-18(2)13-26-19(3)14-25(15-20(26)4)31-17-34(30)32-11-10-27(33-34)23-8-7-9-24(28)16-23;2*1-3-2/h7-9,12,14-16,27,29H,6,10-11,13,17H2,1-5H3;3H2,1-2H3;1H,2H3/b18-12+,22-21+
• InChIKey: VYYSTSPCKMLQSR-MXSCHRSLSA-N
• XLogP: 10.45
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.15
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne?

The IUPAC name of (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne (CID 143339894) is (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne.

What is the SMILES notation for (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne?

The canonical SMILES for (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne is C#CC.CCC.CCC(/C=C(\C)Cc1c(C)cc(OCP2(=O)OCCC(c3cccc(Cl)c3)O2)cc1C)=C(/C)O.

What is the InChIKey of (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne?

The InChIKey is VYYSTSPCKMLQSR-MXSCHRSLSA-N. The full InChI is InChI=1S/C27H34ClO5P.C3H8.C3H4/c1-6-22(21(5)29)12-18(2)13-26-19(3)14-25(15-20(26)4)31-17-34(30)32-11-10-27(33-34)23-8-7-9-24(28)16-23;2*1-3-2/h7-9,12,14-16,27,29H,6,10-11,13,17H2,1-5H3;3H2,1-2H3;1H,2H3/b18-12+,22-21+;;.

What are the key properties of (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne?

(2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne has a molecular weight of 589.15 g/mol, XLogP of 10.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-6-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]-3-ethyl-5-methylhexa-2,4-dien-2-ol;propane;prop-1-yne is sourced from PubChem (CID 143339894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).