2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid

C22H21FO5S — CID 15231719

IUPAC2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCOc1cc2c(cc1F)/C(=C/c1ccc(S(C)(=O)=O)cc1)C(C)=C2C(C)C(=O)O
InChIInChI=1S/C22H21FO5S/c1-12-16(9-14-5-7-15(8-6-14)29(4,26)27)17-10-19(23)20(28-3)11-18(17)21(12)13(2)22(24)25/h5-11,13H,1-4H3,(H,24,25)/b16-9+
InChIKeyKCYFSBLAQZNXLP-CXUHLZMHSA-N
MW416.47 g/mol
LogP4.29
Rot. Bonds5

About 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid

2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid (PubChem CID 15231719) has the molecular formula C22H21FO5S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
PubChem CID15231719
Molecular FormulaC22H21FO5S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCOc1cc2c(cc1F)/C(=C/c1ccc(S(C)(=O)=O)cc1)C(C)=C2C(C)C(=O)O
InChIInChI=1S/C22H21FO5S/c1-12-16(9-14-5-7-15(8-6-14)29(4,26)27)17-10-19(23)20(28-3)11-18(17)21(12)13(2)22(24)25/h5-11,13H,1-4H3,(H,24,25)/b16-9+
InChIKeyKCYFSBLAQZNXLP-CXUHLZMHSA-N
XLogP4.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol
CID 54307297
4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one
CID 173369840
2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 54018478
2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
CID 70151015
2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726
2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 19356678
N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide
CID 70432526
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 86755163
5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene
CID 23451125
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117399322
2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal
CID 56990168

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid?
The IUPAC name of 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid (CID 15231719) is 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid.
What is the SMILES notation for 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid?
The canonical SMILES for 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid is COc1cc2c(cc1F)/C(=C/c1ccc(S(C)(=O)=O)cc1)C(C)=C2C(C)C(=O)O.
What is the InChIKey of 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid?
The InChIKey is KCYFSBLAQZNXLP-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H21FO5S/c1-12-16(9-14-5-7-15(8-6-14)29(4,26)27)17-10-19(23)20(28-3)11-18(17)21(12)13(2)22(24)25/h5-11,13H,1-4H3,(H,24,25)/b16-9+.
What are the key properties of 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid?
2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid has a molecular weight of 416.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid is sourced from PubChem (CID 15231719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).