[4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate

C24H28O3 — CID 59086850

IUPAC[4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate
SMILESCOc1ccc(C2(c3ccc(OC(C)=O)c(C)c3)CC3CCC2C3)cc1C
InChIInChI=1S/C24H28O3/c1-15-11-19(7-9-22(15)26-4)24(14-18-5-6-21(24)13-18)20-8-10-23(16(2)12-20)27-17(3)25/h7-12,18,21H,5-6,13-14H2,1-4H3
InChIKeyKSWQEVZUTDJMIY-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.34
Rot. Bonds4

About [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate

[4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate (PubChem CID 59086850) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate
PubChem CID59086850
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name[4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate
SMILESCOc1ccc(C2(c3ccc(OC(C)=O)c(C)c3)CC3CCC2C3)cc1C
InChIInChI=1S/C24H28O3/c1-15-11-19(7-9-22(15)26-4)24(14-18-5-6-21(24)13-18)20-8-10-23(16(2)12-20)27-17(3)25/h7-12,18,21H,5-6,13-14H2,1-4H3
InChIKeyKSWQEVZUTDJMIY-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate?
The IUPAC name of [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate (CID 59086850) is [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate?
The canonical SMILES for [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate is COc1ccc(C2(c3ccc(OC(C)=O)c(C)c3)CC3CCC2C3)cc1C.
What is the InChIKey of [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate?
The InChIKey is KSWQEVZUTDJMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-15-11-19(7-9-22(15)26-4)24(14-18-5-6-21(24)13-18)20-8-10-23(16(2)12-20)27-17(3)25/h7-12,18,21H,5-6,13-14H2,1-4H3.
What are the key properties of [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate?
[4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate has a molecular weight of 364.49 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxy-3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-2-methylphenyl] acetate is sourced from PubChem (CID 59086850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).