2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride

C21H19ClO4S — CID 19356678

IUPAC2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
SMILESCOc1ccc2c(c1)C(CC(=O)Cl)=C(C)/C2=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H19ClO4S/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/b18-10+
InChIKeyLECQRYURZSGUSY-VCHYOVAHSA-N
MW402.90 g/mol
LogP4.58
Rot. Bonds5

About 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride

2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride (PubChem CID 19356678) has the molecular formula C21H19ClO4S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride.

Molecular Properties

Compound Name2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
PubChem CID19356678
Molecular FormulaC21H19ClO4S
Molecular Weight402.90 g/mol
Exact Mass402.07
IUPAC Name2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
SMILESCOc1ccc2c(c1)C(CC(=O)Cl)=C(C)/C2=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H19ClO4S/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/b18-10+
InChIKeyLECQRYURZSGUSY-VCHYOVAHSA-N
XLogP4.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 54018478
2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 86755163
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-[(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-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146478126
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone
CID 42631263
4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one
CID 173369840
2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol
CID 54307297

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride?
The IUPAC name of 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride (CID 19356678) is 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride.
What is the SMILES notation for 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride?
The canonical SMILES for 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride is COc1ccc2c(c1)C(CC(=O)Cl)=C(C)/C2=C\c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride?
The InChIKey is LECQRYURZSGUSY-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19ClO4S/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/b18-10+.
What are the key properties of 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride?
2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride has a molecular weight of 402.90 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride is sourced from PubChem (CID 19356678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).