[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate

C40H44O4 — CID 58351613

IUPAC[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate
SMILESCOc1c(C)cc(C(C)(CC(C)C)c2cc(C)c(OC(=O)c3ccc(C=Cc4ccc(C(C)=O)cc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C40H44O4/c1-25(2)24-40(8,35-20-26(3)37(43-9)27(4)21-35)36-22-28(5)38(29(6)23-36)44-39(42)34-18-14-32(15-19-34)11-10-31-12-16-33(17-13-31)30(7)41/h10-23,25H,24H2,1-9H3
InChIKeyUJHLBTQORCCHKX-UHFFFAOYSA-N
MW588.79 g/mol
LogP9.87
Rot. Bonds10

About [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate

[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate (PubChem CID 58351613) has the molecular formula C40H44O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate.

Molecular Properties

Compound Name[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate
PubChem CID58351613
Molecular FormulaC40H44O4
Molecular Weight588.79 g/mol
Exact Mass588.32
IUPAC Name[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate
SMILESCOc1c(C)cc(C(C)(CC(C)C)c2cc(C)c(OC(=O)c3ccc(C=Cc4ccc(C(C)=O)cc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C40H44O4/c1-25(2)24-40(8,35-20-26(3)37(43-9)27(4)21-35)36-22-28(5)38(29(6)23-36)44-39(42)34-18-14-32(15-19-34)11-10-31-12-16-33(17-13-31)30(7)41/h10-23,25H,24H2,1-9H3
InChIKeyUJHLBTQORCCHKX-UHFFFAOYSA-N
XLogP9.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate?
The IUPAC name of [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate (CID 58351613) is [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate.
What is the SMILES notation for [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate?
The canonical SMILES for [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate is COc1c(C)cc(C(C)(CC(C)C)c2cc(C)c(OC(=O)c3ccc(C=Cc4ccc(C(C)=O)cc4)cc3)c(C)c2)cc1C.
What is the InChIKey of [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate?
The InChIKey is UJHLBTQORCCHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O4/c1-25(2)24-40(8,35-20-26(3)37(43-9)27(4)21-35)36-22-28(5)38(29(6)23-36)44-39(42)34-18-14-32(15-19-34)11-10-31-12-16-33(17-13-31)30(7)41/h10-23,25H,24H2,1-9H3.
What are the key properties of [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate?
[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate has a molecular weight of 588.79 g/mol, XLogP of 9.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] 4-[2-(4-acetylphenyl)ethenyl]benzoate is sourced from PubChem (CID 58351613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).