2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C23H23FO5S — CID 134498133

IUPAC2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCC(O)CO)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C23H23FO5S/c1-14-20(9-15-3-6-18(7-4-15)30(2)28)19-8-5-16(24)10-22(19)21(14)11-23(27)29-13-17(26)12-25/h3-10,17,25-26H,11-13H2,1-2H3
InChIKeyYBXKNJBIINUIAL-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.18
Rot. Bonds7

About 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 134498133) has the molecular formula C23H23FO5S and a molecular weight of 430.50 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID134498133
Molecular FormulaC23H23FO5S
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCC(O)CO)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C23H23FO5S/c1-14-20(9-15-3-6-18(7-4-15)30(2)28)19-8-5-16(24)10-22(19)21(14)11-23(27)29-13-17(26)12-25/h3-10,17,25-26H,11-13H2,1-2H3
InChIKeyYBXKNJBIINUIAL-UHFFFAOYSA-N
XLogP3.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 134498133) is 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OCC(O)CO)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is YBXKNJBIINUIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO5S/c1-14-20(9-15-3-6-18(7-4-15)30(2)28)19-8-5-16(24)10-22(19)21(14)11-23(27)29-13-17(26)12-25/h3-10,17,25-26H,11-13H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 430.50 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 134498133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).