3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid

C19H21FO3 — CID 16736954

IUPAC3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
SMILESCCCCOc1ccc(C(CC(=O)O)c2cccc(F)c2)cc1
InChIInChI=1S/C19H21FO3/c1-2-3-11-23-17-9-7-14(8-10-17)18(13-19(21)22)15-5-4-6-16(20)12-15/h4-10,12,18H,2-3,11,13H2,1H3,(H,21,22)
InChIKeyIDHKEDGLAHYYER-UHFFFAOYSA-N
MW316.37 g/mol
LogP4.61
Rot. Bonds8

About 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid

3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid (PubChem CID 16736954) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
PubChem CID16736954
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
SMILESCCCCOc1ccc(C(CC(=O)O)c2cccc(F)c2)cc1
InChIInChI=1S/C19H21FO3/c1-2-3-11-23-17-9-7-14(8-10-17)18(13-19(21)22)15-5-4-6-16(20)12-15/h4-10,12,18H,2-3,11,13H2,1H3,(H,21,22)
InChIKeyIDHKEDGLAHYYER-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid (CID 16736954) is 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid is CCCCOc1ccc(C(CC(=O)O)c2cccc(F)c2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid?
The InChIKey is IDHKEDGLAHYYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3/c1-2-3-11-23-17-9-7-14(8-10-17)18(13-19(21)22)15-5-4-6-16(20)12-15/h4-10,12,18H,2-3,11,13H2,1H3,(H,21,22).
What are the key properties of 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid?
3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid has a molecular weight of 316.37 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 16736954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).