4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C26H25FO3 — CID 118326566

IUPAC4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C26H25FO3/c27-23-12-15-25(21-10-8-20(9-11-21)19-6-7-19)22(16-23)17-30-24-13-4-18(5-14-24)2-1-3-26(28)29/h4-5,8-16,19H,1-3,6-7,17H2,(H,28,29)
InChIKeyVVHUGCXBYPKTEQ-UHFFFAOYSA-N
MW404.48 g/mol
LogP6.36
Rot. Bonds9

About 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326566) has the molecular formula C26H25FO3 and a molecular weight of 404.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326566
Molecular FormulaC26H25FO3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C26H25FO3/c27-23-12-15-25(21-10-8-20(9-11-21)19-6-7-19)22(16-23)17-30-24-13-4-18(5-14-24)2-1-3-26(28)29/h4-5,8-16,19H,1-3,6-7,17H2,(H,28,29)
InChIKeyVVHUGCXBYPKTEQ-UHFFFAOYSA-N
XLogP6.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326566) is 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)cc2)cc1.
What is the InChIKey of 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is VVHUGCXBYPKTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO3/c27-23-12-15-25(21-10-8-20(9-11-21)19-6-7-19)22(16-23)17-30-24-13-4-18(5-14-24)2-1-3-26(28)29/h4-5,8-16,19H,1-3,6-7,17H2,(H,28,29).
What are the key properties of 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 404.48 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-cyclopropylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).