[2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate

C23H29FO3 — CID 15094995

IUPAC[2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(-c2ccc(F)cc2)c(C(C)C)c(O)c(C(C)C)c1C(C)C
InChIInChI=1S/C23H29FO3/c1-12(2)18-20(14(5)6)23(27-15(7)25)21(19(13(3)4)22(18)26)16-8-10-17(24)11-9-16/h8-14,26H,1-7H3
InChIKeyKXIOYQBKPQECOU-UHFFFAOYSA-N
MW372.48 g/mol
LogP6.49
Rot. Bonds5

About [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate

[2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate (PubChem CID 15094995) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate
PubChem CID15094995
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name[2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(-c2ccc(F)cc2)c(C(C)C)c(O)c(C(C)C)c1C(C)C
InChIInChI=1S/C23H29FO3/c1-12(2)18-20(14(5)6)23(27-15(7)25)21(19(13(3)4)22(18)26)16-8-10-17(24)11-9-16/h8-14,26H,1-7H3
InChIKeyKXIOYQBKPQECOU-UHFFFAOYSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 56.49
H-Bond Donors ≤ 51
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 [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate?
The IUPAC name of [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate (CID 15094995) is [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate is CC(=O)Oc1c(-c2ccc(F)cc2)c(C(C)C)c(O)c(C(C)C)c1C(C)C.
What is the InChIKey of [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate?
The InChIKey is KXIOYQBKPQECOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO3/c1-12(2)18-20(14(5)6)23(27-15(7)25)21(19(13(3)4)22(18)26)16-8-10-17(24)11-9-16/h8-14,26H,1-7H3.
What are the key properties of [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate?
[2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate has a molecular weight of 372.48 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenyl] acetate is sourced from PubChem (CID 15094995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).