4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid

C27H24FNO3 — CID 118326514

IUPAC4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESN#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCCC(=O)O)cc3)cc2)CC1
InChIInChI=1S/C27H24FNO3/c28-23-10-13-25(20-6-8-22(9-7-20)27(18-29)14-15-27)21(16-23)17-32-24-11-4-19(5-12-24)2-1-3-26(30)31/h4-13,16H,1-3,14-15,17H2,(H,30,31)
InChIKeyBQJBPJIIIMVNMP-UHFFFAOYSA-N
MW429.49 g/mol
LogP6.03
Rot. Bonds9

About 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326514) has the molecular formula C27H24FNO3 and a molecular weight of 429.49 g/mol. Its IUPAC name is 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326514
Molecular FormulaC27H24FNO3
Molecular Weight429.49 g/mol
Exact Mass429.17
IUPAC Name4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESN#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCCC(=O)O)cc3)cc2)CC1
InChIInChI=1S/C27H24FNO3/c28-23-10-13-25(20-6-8-22(9-7-20)27(18-29)14-15-27)21(16-23)17-32-24-11-4-19(5-12-24)2-1-3-26(30)31/h4-13,16H,1-3,14-15,17H2,(H,30,31)
InChIKeyBQJBPJIIIMVNMP-UHFFFAOYSA-N
XLogP6.03
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326514) is 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid is N#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCCC(=O)O)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is BQJBPJIIIMVNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO3/c28-23-10-13-25(20-6-8-22(9-7-20)27(18-29)14-15-27)21(16-23)17-32-24-11-4-19(5-12-24)2-1-3-26(30)31/h4-13,16H,1-3,14-15,17H2,(H,30,31).
What are the key properties of 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 429.49 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).