[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate

C23H27FO4 — CID 90465692

IUPAC[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate
SMILESCCC(=O)Oc1cc(C)c(OCc2cc(F)cc3c2OC(C)(C)C3)c(C)c1C
InChIInChI=1S/C23H27FO4/c1-7-20(25)27-19-8-13(2)21(15(4)14(19)3)26-12-17-10-18(24)9-16-11-23(5,6)28-22(16)17/h8-10H,7,11-12H2,1-6H3
InChIKeyIWMSRABICYBJIL-UHFFFAOYSA-N
MW386.46 g/mol
LogP5.36
Rot. Bonds5

About [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate

[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate (PubChem CID 90465692) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate.

Molecular Properties

Compound Name[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate
PubChem CID90465692
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate
SMILESCCC(=O)Oc1cc(C)c(OCc2cc(F)cc3c2OC(C)(C)C3)c(C)c1C
InChIInChI=1S/C23H27FO4/c1-7-20(25)27-19-8-13(2)21(15(4)14(19)3)26-12-17-10-18(24)9-16-11-23(5,6)28-22(16)17/h8-10H,7,11-12H2,1-6H3
InChIKeyIWMSRABICYBJIL-UHFFFAOYSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.36
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-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate?
The IUPAC name of [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate (CID 90465692) is [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate.
What is the SMILES notation for [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate?
The canonical SMILES for [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate is CCC(=O)Oc1cc(C)c(OCc2cc(F)cc3c2OC(C)(C)C3)c(C)c1C.
What is the InChIKey of [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate?
The InChIKey is IWMSRABICYBJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO4/c1-7-20(25)27-19-8-13(2)21(15(4)14(19)3)26-12-17-10-18(24)9-16-11-23(5,6)28-22(16)17/h8-10H,7,11-12H2,1-6H3.
What are the key properties of [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate?
[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate has a molecular weight of 386.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3,5-trimethylphenyl] propanoate is sourced from PubChem (CID 90465692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).