4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid

C18H20FNO3S — CID 87055639

IUPAC4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid
SMILESCC(C)Oc1cccc(-c2ccc(SCCCC(=O)O)c(F)c2)n1
InChIInChI=1S/C18H20FNO3S/c1-12(2)23-17-6-3-5-15(20-17)13-8-9-16(14(19)11-13)24-10-4-7-18(21)22/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,21,22)
InChIKeyPVXAGWVYHONRHT-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.63
Rot. Bonds8

About 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid

4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid (PubChem CID 87055639) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid
PubChem CID87055639
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid
SMILESCC(C)Oc1cccc(-c2ccc(SCCCC(=O)O)c(F)c2)n1
InChIInChI=1S/C18H20FNO3S/c1-12(2)23-17-6-3-5-15(20-17)13-8-9-16(14(19)11-13)24-10-4-7-18(21)22/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,21,22)
InChIKeyPVXAGWVYHONRHT-UHFFFAOYSA-N
XLogP4.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid (CID 87055639) is 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid is CC(C)Oc1cccc(-c2ccc(SCCCC(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid?
The InChIKey is PVXAGWVYHONRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-12(2)23-17-6-3-5-15(20-17)13-8-9-16(14(19)11-13)24-10-4-7-18(21)22/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid?
4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 87055639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).