methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate

C23H23FO2S — CID 54449643

IUPACmethyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate
SMILESCOC(=O)CCCC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C23H23FO2S/c1-15-19(5-4-6-23(25)26-2)22-14-17(24)9-12-20(22)21(15)13-16-7-10-18(27-3)11-8-16/h7-14H,4-6H2,1-3H3
InChIKeyWUABRHDOEHVWOE-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.22
Rot. Bonds6

About methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate

methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate (PubChem CID 54449643) has the molecular formula C23H23FO2S and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate
PubChem CID54449643
Molecular FormulaC23H23FO2S
Molecular Weight382.50 g/mol
Exact Mass382.14
IUPAC Namemethyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate
SMILESCOC(=O)CCCC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C23H23FO2S/c1-15-19(5-4-6-23(25)26-2)22-14-17(24)9-12-20(22)21(15)13-16-7-10-18(27-3)11-8-16/h7-14H,4-6H2,1-3H3
InChIKeyWUABRHDOEHVWOE-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
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 methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate?
The IUPAC name of methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate (CID 54449643) is methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate.
What is the SMILES notation for methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate?
The canonical SMILES for methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate is COC(=O)CCCC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21.
What is the InChIKey of methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate?
The InChIKey is WUABRHDOEHVWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO2S/c1-15-19(5-4-6-23(25)26-2)22-14-17(24)9-12-20(22)21(15)13-16-7-10-18(27-3)11-8-16/h7-14H,4-6H2,1-3H3.
What are the key properties of methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate?
methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate has a molecular weight of 382.50 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butanoate is sourced from PubChem (CID 54449643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).