(3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate

C19H21FO3 — CID 69213104

IUPAC(3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate
SMILESCC(=O)Oc1ccc(OCc2ccccc2)c(C(C)(C)C)c1F
InChIInChI=1S/C19H21FO3/c1-13(21)23-16-11-10-15(17(18(16)20)19(2,3)4)22-12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
InChIKeyRFYSGZDCFIGYJN-UHFFFAOYSA-N
MW316.37 g/mol
LogP4.63
Rot. Bonds4

About (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate

(3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate (PubChem CID 69213104) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate.

Molecular Properties

Compound Name(3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate
PubChem CID69213104
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name(3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate
SMILESCC(=O)Oc1ccc(OCc2ccccc2)c(C(C)(C)C)c1F
InChIInChI=1S/C19H21FO3/c1-13(21)23-16-11-10-15(17(18(16)20)19(2,3)4)22-12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
InChIKeyRFYSGZDCFIGYJN-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.63
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 (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate?
The IUPAC name of (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate (CID 69213104) is (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate.
What is the SMILES notation for (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate?
The canonical SMILES for (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate is CC(=O)Oc1ccc(OCc2ccccc2)c(C(C)(C)C)c1F.
What is the InChIKey of (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate?
The InChIKey is RFYSGZDCFIGYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3/c1-13(21)23-16-11-10-15(17(18(16)20)19(2,3)4)22-12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3.
What are the key properties of (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate?
(3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate has a molecular weight of 316.37 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2-fluoro-4-phenylmethoxyphenyl) acetate is sourced from PubChem (CID 69213104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).