2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid

C33H35FO4S — CID 122589271

IUPAC2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid
SMILESCC1=C(C(C(=O)O)c2cc(C)cc(C)c2C(C)(C)CCO)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1
InChIInChI=1S/C33H35FO4S/c1-19-15-20(2)31(33(4,5)13-14-35)28(16-19)30(32(36)37)29-21(3)26(25-12-9-23(34)18-27(25)29)17-22-7-10-24(11-8-22)39(6)38/h7-12,15-18,30,35H,13-14H2,1-6H3,(H,36,37)/b26-17+
InChIKeyIVWCMFMSIJTACT-YZSQISJMSA-N
MW546.70 g/mol
LogP7.04
Rot. Bonds8

About 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid

2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid (PubChem CID 122589271) has the molecular formula C33H35FO4S and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid
PubChem CID122589271
Molecular FormulaC33H35FO4S
Molecular Weight546.70 g/mol
Exact Mass546.22
IUPAC Name2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid
SMILESCC1=C(C(C(=O)O)c2cc(C)cc(C)c2C(C)(C)CCO)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1
InChIInChI=1S/C33H35FO4S/c1-19-15-20(2)31(33(4,5)13-14-35)28(16-19)30(32(36)37)29-21(3)26(25-12-9-23(34)18-27(25)29)17-22-7-10-24(11-8-22)39(6)38/h7-12,15-18,30,35H,13-14H2,1-6H3,(H,36,37)/b26-17+
InChIKeyIVWCMFMSIJTACT-YZSQISJMSA-N
XLogP7.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid (CID 122589271) is 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid is CC1=C(C(C(=O)O)c2cc(C)cc(C)c2C(C)(C)CCO)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid?
The InChIKey is IVWCMFMSIJTACT-YZSQISJMSA-N. The full InChI is InChI=1S/C33H35FO4S/c1-19-15-20(2)31(33(4,5)13-14-35)28(16-19)30(32(36)37)29-21(3)26(25-12-9-23(34)18-27(25)29)17-22-7-10-24(11-8-22)39(6)38/h7-12,15-18,30,35H,13-14H2,1-6H3,(H,36,37)/b26-17+.
What are the key properties of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid?
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid has a molecular weight of 546.70 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 122589271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).