3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one

C22H26O3S — CID 67828238

IUPAC3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCSc1ccc(C(=O)C=Cc2c(OCC)cccc2OCC)cc1
InChIInChI=1S/C22H26O3S/c1-4-16-26-18-12-10-17(11-13-18)20(23)15-14-19-21(24-5-2)8-7-9-22(19)25-6-3/h7-15H,4-6,16H2,1-3H3
InChIKeyKAVICUKMQWMYPN-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.88
Rot. Bonds10

About 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one

3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (PubChem CID 67828238) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
PubChem CID67828238
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCSc1ccc(C(=O)C=Cc2c(OCC)cccc2OCC)cc1
InChIInChI=1S/C22H26O3S/c1-4-16-26-18-12-10-17(11-13-18)20(23)15-14-19-21(24-5-2)8-7-9-22(19)25-6-3/h7-15H,4-6,16H2,1-3H3
InChIKeyKAVICUKMQWMYPN-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824737
3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379539
(E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
CID 70015039
(E)-3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379531
3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67829039
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741
(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407
(E)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748
(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824531
(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178864
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
CID 67828246

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (CID 67828238) is 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is CCCSc1ccc(C(=O)C=Cc2c(OCC)cccc2OCC)cc1.
What is the InChIKey of 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is KAVICUKMQWMYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c1-4-16-26-18-12-10-17(11-13-18)20(23)15-14-19-21(24-5-2)8-7-9-22(19)25-6-3/h7-15H,4-6,16H2,1-3H3.
What are the key properties of 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 370.51 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67828238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).