[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate

C27H29FO3 — CID 91609810

IUPAC[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate
SMILESCCCCC(Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C27H29FO3/c1-5-6-10-27(31-23-15-16-26(18(2)17-23)30-20(4)29)25-9-7-8-24(19(25)3)21-11-13-22(28)14-12-21/h7-9,11-17,27H,5-6,10H2,1-4H3
InChIKeyGTLUNGNSDSLUFJ-UHFFFAOYSA-N
MW420.52 g/mol
LogP7.35
Rot. Bonds8

About [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate

[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate (PubChem CID 91609810) has the molecular formula C27H29FO3 and a molecular weight of 420.52 g/mol. Its IUPAC name is [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate
PubChem CID91609810
Molecular FormulaC27H29FO3
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate
SMILESCCCCC(Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C27H29FO3/c1-5-6-10-27(31-23-15-16-26(18(2)17-23)30-20(4)29)25-9-7-8-24(19(25)3)21-11-13-22(28)14-12-21/h7-9,11-17,27H,5-6,10H2,1-4H3
InChIKeyGTLUNGNSDSLUFJ-UHFFFAOYSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 57.35
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-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate?
The IUPAC name of [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate (CID 91609810) is [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate?
The canonical SMILES for [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate is CCCCC(Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(F)cc2)c1C.
What is the InChIKey of [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate?
The InChIKey is GTLUNGNSDSLUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO3/c1-5-6-10-27(31-23-15-16-26(18(2)17-23)30-20(4)29)25-9-7-8-24(19(25)3)21-11-13-22(28)14-12-21/h7-9,11-17,27H,5-6,10H2,1-4H3.
What are the key properties of [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate?
[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate has a molecular weight of 420.52 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate is sourced from PubChem (CID 91609810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).