[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

C22H18O3S — CID 6164196

IUPAC[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cccs3)cc2)c(C)c1
InChIInChI=1S/C22H18O3S/c1-15-5-11-19(16(2)14-15)20(23)12-8-17-6-9-18(10-7-17)25-22(24)21-4-3-13-26-21/h3-14H,1-2H3/b12-8+
InChIKeyQZNOYFZZAPUYJX-XYOKQWHBSA-N
MW362.45 g/mol
LogP5.48
Rot. Bonds5

About [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (PubChem CID 6164196) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
PubChem CID6164196
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cccs3)cc2)c(C)c1
InChIInChI=1S/C22H18O3S/c1-15-5-11-19(16(2)14-15)20(23)12-8-17-6-9-18(10-7-17)25-22(24)21-4-3-13-26-21/h3-14H,1-2H3/b12-8+
InChIKeyQZNOYFZZAPUYJX-XYOKQWHBSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (CID 6164196) is [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is Cc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cccs3)cc2)c(C)c1.
What is the InChIKey of [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The InChIKey is QZNOYFZZAPUYJX-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H18O3S/c1-15-5-11-19(16(2)14-15)20(23)12-8-17-6-9-18(10-7-17)25-22(24)21-4-3-13-26-21/h3-14H,1-2H3/b12-8+.
What are the key properties of [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6164196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).