1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione

C16H16O3S — CID 126061913

IUPAC1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C16H16O3S/c1-2-19-13-7-5-12(6-8-13)14(17)9-10-15(18)16-4-3-11-20-16/h3-8,11H,2,9-10H2,1H3
InChIKeyZBMJGSAGJQPINX-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.99
Rot. Bonds7

About 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione

1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 126061913) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID126061913
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C16H16O3S/c1-2-19-13-7-5-12(6-8-13)14(17)9-10-15(18)16-4-3-11-20-16/h3-8,11H,2,9-10H2,1H3
InChIKeyZBMJGSAGJQPINX-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
4-(4-oxo-4-thiophen-2-ylbutoxy)benzamide
CID 62031014
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8023779
N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108807760
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
4-(4-ethoxyphenyl)-N-methyl-4-oxobutanamide
CID 78781257
(4-propanoylphenyl) thiophene-2-carboxylate
CID 811700
2-(4-ethylphenoxy)-1-thiophen-2-ylethanone
CID 43412734
1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175635
1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175606
1-(4-ethoxyphenyl)-3-(methylamino)propan-1-one
CID 3072558

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione (CID 126061913) is 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is ZBMJGSAGJQPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-2-19-13-7-5-12(6-8-13)14(17)9-10-15(18)16-4-3-11-20-16/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione?
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 288.37 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 126061913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).