1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione

C28H34FNO5S — CID 59331431

IUPAC1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione
SMILESCSc1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ccc(C3COC(C)(C)O3)cn2)cc1F
InChIInChI=1S/C28H34FNO5S/c1-28(2)34-17-26(35-28)20-4-6-23(30-16-20)25(32)8-7-24(31)21(14-18-10-12-33-13-11-18)19-5-9-27(36-3)22(29)15-19/h4-6,9,15-16,18,21,26H,7-8,10-14,17H2,1-3H3
InChIKeyDYFNFZLXEMNWAB-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.90
Rot. Bonds10

About 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione

1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione (PubChem CID 59331431) has the molecular formula C28H34FNO5S and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione.

Molecular Properties

Compound Name1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione
PubChem CID59331431
Molecular FormulaC28H34FNO5S
Molecular Weight515.65 g/mol
Exact Mass515.21
IUPAC Name1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione
SMILESCSc1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ccc(C3COC(C)(C)O3)cn2)cc1F
InChIInChI=1S/C28H34FNO5S/c1-28(2)34-17-26(35-28)20-4-6-23(30-16-20)25(32)8-7-24(31)21(14-18-10-12-33-13-11-18)19-5-9-27(36-3)22(29)15-19/h4-6,9,15-16,18,21,26H,7-8,10-14,17H2,1-3H3
InChIKeyDYFNFZLXEMNWAB-UHFFFAOYSA-N
XLogP5.90
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione?
The IUPAC name of 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione (CID 59331431) is 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione.
What is the SMILES notation for 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione?
The canonical SMILES for 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione is CSc1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ccc(C3COC(C)(C)O3)cn2)cc1F.
What is the InChIKey of 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione?
The InChIKey is DYFNFZLXEMNWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO5S/c1-28(2)34-17-26(35-28)20-4-6-23(30-16-20)25(32)8-7-24(31)21(14-18-10-12-33-13-11-18)19-5-9-27(36-3)22(29)15-19/h4-6,9,15-16,18,21,26H,7-8,10-14,17H2,1-3H3.
What are the key properties of 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione?
1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione has a molecular weight of 515.65 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione is sourced from PubChem (CID 59331431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).