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

C16H14O3S — CID 18175606

IUPAC1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
SMILESC=CCOc1ccc(C(=O)CC(=O)c2cccs2)cc1
InChIInChI=1S/C16H14O3S/c1-2-9-19-13-7-5-12(6-8-13)14(17)11-15(18)16-4-3-10-20-16/h2-8,10H,1,9,11H2
InChIKeyYPYWWLGFEUEBDV-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.77
Rot. Bonds7

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

1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione (PubChem CID 18175606) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
PubChem CID18175606
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
SMILESC=CCOc1ccc(C(=O)CC(=O)c2cccs2)cc1
InChIInChI=1S/C16H14O3S/c1-2-9-19-13-7-5-12(6-8-13)14(17)11-15(18)16-4-3-10-20-16/h2-8,10H,1,9,11H2
InChIKeyYPYWWLGFEUEBDV-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175635
1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
CID 18175410
1-(4-prop-2-enoxyphenyl)butane-1,3-dione
CID 54091970
europium;1-(4-fluorophenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 157335642
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126061913
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
4-(4-oxo-4-thiophen-2-ylbutoxy)benzamide
CID 62031014
N-[(Z)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 6031492
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
N'-(4-bromobenzoyl)-4-prop-2-enoxybenzohydrazide
CID 54790852
(E)-N-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6235270
(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
CID 8678423

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The IUPAC name of 1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione (CID 18175606) is 1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The canonical SMILES for 1-(4-prop-2-enoxyphenyl)-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-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione?
The InChIKey is YPYWWLGFEUEBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-2-9-19-13-7-5-12(6-8-13)14(17)11-15(18)16-4-3-10-20-16/h2-8,10H,1,9,11H2.
What are the key properties of 1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione?
1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione has a molecular weight of 286.35 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione is sourced from PubChem (CID 18175606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).