(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate

C20H23FO3 — CID 135369086

IUPAC(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
SMILESCOc1ccc(OC(=O)CCc2ccc(F)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H23FO3/c1-20(2,3)17-13-16(23-4)10-11-18(17)24-19(22)12-7-14-5-8-15(21)9-6-14/h5-6,8-11,13H,7,12H2,1-4H3
InChIKeyFWCIDYQMAAITDX-UHFFFAOYSA-N
MW330.40 g/mol
LogP4.67
Rot. Bonds5

About (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate

(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate (PubChem CID 135369086) has the molecular formula C20H23FO3 and a molecular weight of 330.40 g/mol. Its IUPAC name is (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
PubChem CID135369086
Molecular FormulaC20H23FO3
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
SMILESCOc1ccc(OC(=O)CCc2ccc(F)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H23FO3/c1-20(2,3)17-13-16(23-4)10-11-18(17)24-19(22)12-7-14-5-8-15(21)9-6-14/h5-6,8-11,13H,7,12H2,1-4H3
InChIKeyFWCIDYQMAAITDX-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid
CID 20989882
(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate
CID 135369091
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
CID 82554235
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
(2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221084
N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)propanamide
CID 27844760

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate?
The IUPAC name of (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate (CID 135369086) is (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate?
The canonical SMILES for (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate is COc1ccc(OC(=O)CCc2ccc(F)cc2)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate?
The InChIKey is FWCIDYQMAAITDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3/c1-20(2,3)17-13-16(23-4)10-11-18(17)24-19(22)12-7-14-5-8-15(21)9-6-14/h5-6,8-11,13H,7,12H2,1-4H3.
What are the key properties of (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate?
(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate has a molecular weight of 330.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 135369086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).