4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid

C25H36FNO5S — CID 24758685

IUPAC4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid
SMILESCCCC1(C(O)c2cc(F)cc(C3CCC(C#N)C3COCCCCS(=O)(=O)O)c2)CCC1
InChIInChI=1S/C25H36FNO5S/c1-2-8-25(9-5-10-25)24(28)20-13-19(14-21(26)15-20)22-7-6-18(16-27)23(22)17-32-11-3-4-12-33(29,30)31/h13-15,18,22-24,28H,2-12,17H2,1H3,(H,29,30,31)
InChIKeyPNNGSQJQJGXLBK-UHFFFAOYSA-N
MW481.63 g/mol
LogP5.15
Rot. Bonds12

About 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid

4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid (PubChem CID 24758685) has the molecular formula C25H36FNO5S and a molecular weight of 481.63 g/mol. Its IUPAC name is 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid
PubChem CID24758685
Molecular FormulaC25H36FNO5S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC Name4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid
SMILESCCCC1(C(O)c2cc(F)cc(C3CCC(C#N)C3COCCCCS(=O)(=O)O)c2)CCC1
InChIInChI=1S/C25H36FNO5S/c1-2-8-25(9-5-10-25)24(28)20-13-19(14-21(26)15-20)22-7-6-18(16-27)23(22)17-32-11-3-4-12-33(29,30)31/h13-15,18,22-24,28H,2-12,17H2,1H3,(H,29,30,31)
InChIKeyPNNGSQJQJGXLBK-UHFFFAOYSA-N
XLogP5.15
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid (CID 24758685) is 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid is CCCC1(C(O)c2cc(F)cc(C3CCC(C#N)C3COCCCCS(=O)(=O)O)c2)CCC1.
What is the InChIKey of 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid?
The InChIKey is PNNGSQJQJGXLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO5S/c1-2-8-25(9-5-10-25)24(28)20-13-19(14-21(26)15-20)22-7-6-18(16-27)23(22)17-32-11-3-4-12-33(29,30)31/h13-15,18,22-24,28H,2-12,17H2,1H3,(H,29,30,31).
What are the key properties of 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid?
4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid has a molecular weight of 481.63 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-5-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid is sourced from PubChem (CID 24758685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).