[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate

C23H21F3O4 — CID 123504444

IUPAC[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(C)c(OC(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3O4/c1-4-5-9-19-20(16-8-6-7-10-18(16)30-19)21(28)15-11-13(2)22(29-14(3)27)17(12-15)23(24,25)26/h6-8,10-12H,4-5,9H2,1-3H3
InChIKeyBGVPGCXCDUGXRX-UHFFFAOYSA-N
MW418.41 g/mol
LogP6.26
Rot. Bonds6

About [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate

[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate (PubChem CID 123504444) has the molecular formula C23H21F3O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate
PubChem CID123504444
Molecular FormulaC23H21F3O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(C)c(OC(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3O4/c1-4-5-9-19-20(16-8-6-7-10-18(16)30-19)21(28)15-11-13(2)22(29-14(3)27)17(12-15)23(24,25)26/h6-8,10-12H,4-5,9H2,1-3H3
InChIKeyBGVPGCXCDUGXRX-UHFFFAOYSA-N
XLogP6.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate (CID 123504444) is [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate is CCCCc1oc2ccccc2c1C(=O)c1cc(C)c(OC(C)=O)c(C(F)(F)F)c1.
What is the InChIKey of [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate?
The InChIKey is BGVPGCXCDUGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4/c1-4-5-9-19-20(16-8-6-7-10-18(16)30-19)21(28)15-11-13(2)22(29-14(3)27)17(12-15)23(24,25)26/h6-8,10-12H,4-5,9H2,1-3H3.
What are the key properties of [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate?
[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate has a molecular weight of 418.41 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 123504444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).