1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one

C21H18OS — CID 58615714

IUPAC1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1c(C)cccc1C)c1ccccc1-c1cccs1
InChIInChI=1S/C21H18OS/c1-14-8-6-9-15(2)20(14)21(22)16(3)17-10-4-5-11-18(17)19-12-7-13-23-19/h4-13H,3H2,1-2H3
InChIKeyKJCNXQKAFFEKNV-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.93
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one

1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one (PubChem CID 58615714) has the molecular formula C21H18OS and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one
PubChem CID58615714
Molecular FormulaC21H18OS
Molecular Weight318.44 g/mol
Exact Mass318.11
IUPAC Name1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1c(C)cccc1C)c1ccccc1-c1cccs1
InChIInChI=1S/C21H18OS/c1-14-8-6-9-15(2)20(14)21(22)16(3)17-10-4-5-11-18(17)19-12-7-13-23-19/h4-13H,3H2,1-2H3
InChIKeyKJCNXQKAFFEKNV-UHFFFAOYSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one (CID 58615714) is 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one is C=C(C(=O)c1c(C)cccc1C)c1ccccc1-c1cccs1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one?
The InChIKey is KJCNXQKAFFEKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18OS/c1-14-8-6-9-15(2)20(14)21(22)16(3)17-10-4-5-11-18(17)19-12-7-13-23-19/h4-13H,3H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one?
1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one has a molecular weight of 318.44 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2-(2-thiophen-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 58615714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).