but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C24H21FO3S — CID 6051533

IUPACbut-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESC#CCCOC(=O)CC1=C(C)/C(=C\c2ccc(S(C)=O)cc2)c2ccc(F)cc21
InChIInChI=1S/C24H21FO3S/c1-4-5-12-28-24(26)15-22-16(2)21(20-11-8-18(25)14-23(20)22)13-17-6-9-19(10-7-17)29(3)27/h1,6-11,13-14H,5,12,15H2,2-3H3/b21-13+
InChIKeyWNBOCPPZOTXHHM-FYJGNVAPSA-N
MW408.49 g/mol
LogP4.85
Rot. Bonds6

About but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 6051533) has the molecular formula C24H21FO3S and a molecular weight of 408.49 g/mol. Its IUPAC name is but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Namebut-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID6051533
Molecular FormulaC24H21FO3S
Molecular Weight408.49 g/mol
Exact Mass408.12
IUPAC Namebut-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESC#CCCOC(=O)CC1=C(C)/C(=C\c2ccc(S(C)=O)cc2)c2ccc(F)cc21
InChIInChI=1S/C24H21FO3S/c1-4-5-12-28-24(26)15-22-16(2)21(20-11-8-18(25)14-23(20)22)13-17-6-9-19(10-7-17)29(3)27/h1,6-11,13-14H,5,12,15H2,2-3H3/b21-13+
InChIKeyWNBOCPPZOTXHHM-FYJGNVAPSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 6051533) is but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is C#CCCOC(=O)CC1=C(C)/C(=C\c2ccc(S(C)=O)cc2)c2ccc(F)cc21.
What is the InChIKey of but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is WNBOCPPZOTXHHM-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H21FO3S/c1-4-5-12-28-24(26)15-22-16(2)21(20-11-8-18(25)14-23(20)22)13-17-6-9-19(10-7-17)29(3)27/h1,6-11,13-14H,5,12,15H2,2-3H3/b21-13+.
What are the key properties of but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 408.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 6051533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).