2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid

C21H18F2O2S — CID 70151015

IUPAC2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCSc1ccc(/C=C2/C(C)=C(C(C)C(=O)O)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C21H18F2O2S/c1-11-16(8-13-4-6-15(26-3)7-5-13)20-17(9-14(22)10-18(20)23)19(11)12(2)21(24)25/h4-10,12H,1-3H3,(H,24,25)/b16-8-
InChIKeyZZOZJODAIHAMCU-PXNMLYILSA-N
MW372.44 g/mol
LogP5.74
Rot. Bonds4

About 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid

2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid (PubChem CID 70151015) has the molecular formula C21H18F2O2S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
PubChem CID70151015
Molecular FormulaC21H18F2O2S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
SMILESCSc1ccc(/C=C2/C(C)=C(C(C)C(=O)O)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C21H18F2O2S/c1-11-16(8-13-4-6-15(26-3)7-5-13)20-17(9-14(22)10-18(20)23)19(11)12(2)21(24)25/h4-10,12H,1-3H3,(H,24,25)/b16-8-
InChIKeyZZOZJODAIHAMCU-PXNMLYILSA-N
XLogP5.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid?
The IUPAC name of 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid (CID 70151015) is 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid.
What is the SMILES notation for 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid?
The canonical SMILES for 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid is CSc1ccc(/C=C2/C(C)=C(C(C)C(=O)O)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid?
The InChIKey is ZZOZJODAIHAMCU-PXNMLYILSA-N. The full InChI is InChI=1S/C21H18F2O2S/c1-11-16(8-13-4-6-15(26-3)7-5-13)20-17(9-14(22)10-18(20)23)19(11)12(2)21(24)25/h4-10,12H,1-3H3,(H,24,25)/b16-8-.
What are the key properties of 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid?
2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid has a molecular weight of 372.44 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4,6-difluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid is sourced from PubChem (CID 70151015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).