6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione

C23H25FO3S — CID 10476112

IUPAC6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione
SMILESCc1ccc(-c2ccc(CCC3(C4CCCC4)CC(=O)CC(=O)O3)cc2F)s1
InChIInChI=1S/C23H25FO3S/c1-15-6-9-21(28-15)19-8-7-16(12-20(19)24)10-11-23(17-4-2-3-5-17)14-18(25)13-22(26)27-23/h6-9,12,17H,2-5,10-11,13-14H2,1H3
InChIKeyJGKPPKTUKKBCFC-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.63
Rot. Bonds5

About 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 10476112) has the molecular formula C23H25FO3S and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione
PubChem CID10476112
Molecular FormulaC23H25FO3S
Molecular Weight400.52 g/mol
Exact Mass400.15
IUPAC Name6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione
SMILESCc1ccc(-c2ccc(CCC3(C4CCCC4)CC(=O)CC(=O)O3)cc2F)s1
InChIInChI=1S/C23H25FO3S/c1-15-6-9-21(28-15)19-8-7-16(12-20(19)24)10-11-23(17-4-2-3-5-17)14-18(25)13-22(26)27-23/h6-9,12,17H,2-5,10-11,13-14H2,1H3
InChIKeyJGKPPKTUKKBCFC-UHFFFAOYSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione (CID 10476112) is 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione is Cc1ccc(-c2ccc(CCC3(C4CCCC4)CC(=O)CC(=O)O3)cc2F)s1.
What is the InChIKey of 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione?
The InChIKey is JGKPPKTUKKBCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO3S/c1-15-6-9-21(28-15)19-8-7-16(12-20(19)24)10-11-23(17-4-2-3-5-17)14-18(25)13-22(26)27-23/h6-9,12,17H,2-5,10-11,13-14H2,1H3.
What are the key properties of 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 400.52 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-[3-fluoro-4-(5-methylthiophen-2-yl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 10476112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).