3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid

C21H26O3 — CID 16738034

IUPAC3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid
SMILESCCC(CC)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-3-16(4-2)15-24-19-12-10-18(11-13-19)20(14-21(22)23)17-8-6-5-7-9-17/h5-13,16,20H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyVYGVLDBVEDZHAD-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.11
Rot. Bonds9

About 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid

3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid (PubChem CID 16738034) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid
PubChem CID16738034
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid
SMILESCCC(CC)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-3-16(4-2)15-24-19-12-10-18(11-13-19)20(14-21(22)23)17-8-6-5-7-9-17/h5-13,16,20H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyVYGVLDBVEDZHAD-UHFFFAOYSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid (CID 16738034) is 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid is CCC(CC)COc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid?
The InChIKey is VYGVLDBVEDZHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-16(4-2)15-24-19-12-10-18(11-13-19)20(14-21(22)23)17-8-6-5-7-9-17/h5-13,16,20H,3-4,14-15H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid?
3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid has a molecular weight of 326.44 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylbutoxy)phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 16738034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).