3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid

C26H27FO5S — CID 134498664

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCC1=C(C(CC2COC(C)(C)O2)C(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C26H27FO5S/c1-15-21(11-16-5-8-19(9-6-16)33(4)30)20-10-7-17(27)12-22(20)24(15)23(25(28)29)13-18-14-31-26(2,3)32-18/h5-12,18,23H,13-14H2,1-4H3,(H,28,29)
InChIKeyMAFAXKGIVJTUAX-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.13
Rot. Bonds6

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid (PubChem CID 134498664) has the molecular formula C26H27FO5S and a molecular weight of 470.56 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid
PubChem CID134498664
Molecular FormulaC26H27FO5S
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCC1=C(C(CC2COC(C)(C)O2)C(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C26H27FO5S/c1-15-21(11-16-5-8-19(9-6-16)33(4)30)20-10-7-17(27)12-22(20)24(15)23(25(28)29)13-18-14-31-26(2,3)32-18/h5-12,18,23H,13-14H2,1-4H3,(H,28,29)
InChIKeyMAFAXKGIVJTUAX-UHFFFAOYSA-N
XLogP5.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid (CID 134498664) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid is CC1=C(C(CC2COC(C)(C)O2)C(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid?
The InChIKey is MAFAXKGIVJTUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO5S/c1-15-21(11-16-5-8-19(9-6-16)33(4)30)20-10-7-17(27)12-22(20)24(15)23(25(28)29)13-18-14-31-26(2,3)32-18/h5-12,18,23H,13-14H2,1-4H3,(H,28,29).
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid has a molecular weight of 470.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propanoic acid is sourced from PubChem (CID 134498664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).