4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C27H27FO3 — CID 118326521

IUPAC4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESCc1cc(-c2ccc(F)cc2COc2ccc(CCCC(=O)O)cc2)ccc1C1CC1
InChIInChI=1S/C27H27FO3/c1-18-15-21(9-13-25(18)20-7-8-20)26-14-10-23(28)16-22(26)17-31-24-11-5-19(6-12-24)3-2-4-27(29)30/h5-6,9-16,20H,2-4,7-8,17H2,1H3,(H,29,30)
InChIKeyNGNBRZZNLIQSDI-UHFFFAOYSA-N
MW418.51 g/mol
LogP6.66
Rot. Bonds9

About 4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326521) has the molecular formula C27H27FO3 and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326521
Molecular FormulaC27H27FO3
Molecular Weight418.51 g/mol
Exact Mass418.19
IUPAC Name4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESCc1cc(-c2ccc(F)cc2COc2ccc(CCCC(=O)O)cc2)ccc1C1CC1
InChIInChI=1S/C27H27FO3/c1-18-15-21(9-13-25(18)20-7-8-20)26-14-10-23(28)16-22(26)17-31-24-11-5-19(6-12-24)3-2-4-27(29)30/h5-6,9-16,20H,2-4,7-8,17H2,1H3,(H,29,30)
InChIKeyNGNBRZZNLIQSDI-UHFFFAOYSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 56.66
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-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326521) is 4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is Cc1cc(-c2ccc(F)cc2COc2ccc(CCCC(=O)O)cc2)ccc1C1CC1.
What is the InChIKey of 4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is NGNBRZZNLIQSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO3/c1-18-15-21(9-13-25(18)20-7-8-20)26-14-10-23(28)16-22(26)17-31-24-11-5-19(6-12-24)3-2-4-27(29)30/h5-6,9-16,20H,2-4,7-8,17H2,1H3,(H,29,30).
What are the key properties of 4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(4-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 418.51 g/mol, XLogP of 6.66, 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-cyclopropyl-3-methylphenyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).