1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione

C16H12O3S — CID 18175635

IUPAC1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
SMILESC#CCOc1ccc(C(=O)CC(=O)c2cccs2)cc1
InChIInChI=1S/C16H12O3S/c1-2-9-19-13-7-5-12(6-8-13)14(17)11-15(18)16-4-3-10-20-16/h1,3-8,10H,9,11H2
InChIKeyDZNNTVQWZICDJF-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.22
Rot. Bonds6

About 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione

1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione (PubChem CID 18175635) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
PubChem CID18175635
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
SMILESC#CCOc1ccc(C(=O)CC(=O)c2cccs2)cc1
InChIInChI=1S/C16H12O3S/c1-2-9-19-13-7-5-12(6-8-13)14(17)11-15(18)16-4-3-10-20-16/h1,3-8,10H,9,11H2
InChIKeyDZNNTVQWZICDJF-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175606
1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
CID 18175410
europium;1-(4-fluorophenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 157335642
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126061913
3-(4-prop-2-ynoxybenzoyl)benzoyl chloride
CID 170346190
4-(4-oxo-4-thiophen-2-ylbutoxy)benzamide
CID 62031014
(4-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
CID 8678423
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
CID 47110953

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The IUPAC name of 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione (CID 18175635) is 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The canonical SMILES for 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione is C#CCOc1ccc(C(=O)CC(=O)c2cccs2)cc1.
What is the InChIKey of 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The InChIKey is DZNNTVQWZICDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-2-9-19-13-7-5-12(6-8-13)14(17)11-15(18)16-4-3-10-20-16/h1,3-8,10H,9,11H2.
What are the key properties of 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione?
1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione has a molecular weight of 284.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione is sourced from PubChem (CID 18175635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).