tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate

C19H21FO2 — CID 11277996

IUPACtert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H21FO2/c1-13(18(21)22-19(2,3)4)15-10-11-16(17(20)12-15)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyJPOAUYHZGGGXHU-UHFFFAOYSA-N
MW300.37 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate

tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 11277996) has the molecular formula C19H21FO2 and a molecular weight of 300.37 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID11277996
Molecular FormulaC19H21FO2
Molecular Weight300.37 g/mol
Exact Mass300.15
IUPAC Nametert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H21FO2/c1-13(18(21)22-19(2,3)4)15-10-11-16(17(20)12-15)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyJPOAUYHZGGGXHU-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 11277996) is tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is JPOAUYHZGGGXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO2/c1-13(18(21)22-19(2,3)4)15-10-11-16(17(20)12-15)14-8-6-5-7-9-14/h5-13H,1-4H3.
What are the key properties of tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate?
tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 300.37 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 11277996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).