2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid

C21H20O5S — CID 54018478

IUPAC2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)=C(C)C2=Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H20O5S/c1-13-18(10-14-4-7-16(8-5-14)27(3,24)25)17-9-6-15(26-2)11-20(17)19(13)12-21(22)23/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyKXGSIXREDVBDRL-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.90
Rot. Bonds5

About 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid

2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 54018478) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID54018478
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)=C(C)C2=Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H20O5S/c1-13-18(10-14-4-7-16(8-5-14)27(3,24)25)17-9-6-15(26-2)11-20(17)19(13)12-21(22)23/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyKXGSIXREDVBDRL-UHFFFAOYSA-N
XLogP3.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.90
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-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 19356678
2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146446794
2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726
2-[(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 10150304
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 157232240
2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146478126
2-[6-methoxy-2-methyl-3-[(2,3,4-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 54456864
2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 86755163
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 10215739
2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 171428967

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid (CID 54018478) is 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid is COc1ccc2c(c1)C(CC(=O)O)=C(C)C2=Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is KXGSIXREDVBDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S/c1-13-18(10-14-4-7-16(8-5-14)27(3,24)25)17-9-6-15(26-2)11-20(17)19(13)12-21(22)23/h4-11H,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 384.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 54018478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).