(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one

C22H26O2S — CID 19824737

IUPAC(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCOc1ccccc1/C=C/C(=O)c1ccc(SCCC)cc1
InChIInChI=1S/C22H26O2S/c1-3-5-16-24-22-9-7-6-8-19(22)12-15-21(23)18-10-13-20(14-11-18)25-17-4-2/h6-15H,3-5,16-17H2,1-2H3/b15-12+
InChIKeyGDLQUNZYSKKZRG-NTCAYCPXSA-N
MW354.52 g/mol
LogP6.26
Rot. Bonds10

About (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one

(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824737) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824737
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCOc1ccccc1/C=C/C(=O)c1ccc(SCCC)cc1
InChIInChI=1S/C22H26O2S/c1-3-5-16-24-22-9-7-6-8-19(22)12-15-21(23)18-10-13-20(14-11-18)25-17-4-2/h6-15H,3-5,16-17H2,1-2H3/b15-12+
InChIKeyGDLQUNZYSKKZRG-NTCAYCPXSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407
3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828238
1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
CID 67828246
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824539
3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
CID 70379516
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498
(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824531

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (CID 19824737) is (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is CCCCOc1ccccc1/C=C/C(=O)c1ccc(SCCC)cc1.
What is the InChIKey of (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is GDLQUNZYSKKZRG-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H26O2S/c1-3-5-16-24-22-9-7-6-8-19(22)12-15-21(23)18-10-13-20(14-11-18)25-17-4-2/h6-15H,3-5,16-17H2,1-2H3/b15-12+.
What are the key properties of (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 354.52 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).