8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one

C23H31FO3S — CID 164597440

IUPAC8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one
SMILESC=COCCCCCCCCCCCSc1cccc2c(C)c(F)c(=O)oc12
InChIInChI=1S/C23H31FO3S/c1-3-26-16-11-9-7-5-4-6-8-10-12-17-28-20-15-13-14-19-18(2)21(24)23(25)27-22(19)20/h3,13-15H,1,4-12,16-17H2,2H3
InChIKeyXPBJVTUSGLVVTA-UHFFFAOYSA-N
MW406.56 g/mol
LogP7.00
Rot. Bonds14

About 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one

8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one (PubChem CID 164597440) has the molecular formula C23H31FO3S and a molecular weight of 406.56 g/mol. Its IUPAC name is 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one.

Molecular Properties

Compound Name8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one
PubChem CID164597440
Molecular FormulaC23H31FO3S
Molecular Weight406.56 g/mol
Exact Mass406.20
IUPAC Name8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one
SMILESC=COCCCCCCCCCCCSc1cccc2c(C)c(F)c(=O)oc12
InChIInChI=1S/C23H31FO3S/c1-3-26-16-11-9-7-5-4-6-8-10-12-17-28-20-15-13-14-19-18(2)21(24)23(25)27-22(19)20/h3,13-15H,1,4-12,16-17H2,2H3
InChIKeyXPBJVTUSGLVVTA-UHFFFAOYSA-N
XLogP7.00
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one?
The IUPAC name of 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one (CID 164597440) is 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one.
What is the SMILES notation for 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one?
The canonical SMILES for 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one is C=COCCCCCCCCCCCSc1cccc2c(C)c(F)c(=O)oc12.
What is the InChIKey of 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one?
The InChIKey is XPBJVTUSGLVVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO3S/c1-3-26-16-11-9-7-5-4-6-8-10-12-17-28-20-15-13-14-19-18(2)21(24)23(25)27-22(19)20/h3,13-15H,1,4-12,16-17H2,2H3.
What are the key properties of 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one?
8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one has a molecular weight of 406.56 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(11-ethenoxyundecylsulfanyl)-3-fluoro-4-methylchromen-2-one is sourced from PubChem (CID 164597440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).