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

C36H54O2S — CID 19824531

IUPAC(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(/C=C/C(=O)c2ccc(SCCC)cc2)c1
InChIInChI=1S/C36H54O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-38-34-22-20-21-32(31-34)23-28-36(37)33-24-26-35(27-25-33)39-30-4-2/h20-28,31H,3-19,29-30H2,1-2H3/b28-23+
InChIKeyZUENKLAAHLHQLZ-WEMUOSSPSA-N
MW550.89 g/mol
LogP11.73
Rot. Bonds24

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

(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824531) has the molecular formula C36H54O2S and a molecular weight of 550.89 g/mol. Its IUPAC name is (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824531
Molecular FormulaC36H54O2S
Molecular Weight550.89 g/mol
Exact Mass550.38
IUPAC Name(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(/C=C/C(=O)c2ccc(SCCC)cc2)c1
InChIInChI=1S/C36H54O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-38-34-22-20-21-32(31-34)23-28-36(37)33-24-26-35(27-25-33)39-30-4-2/h20-28,31H,3-19,29-30H2,1-2H3/b28-23+
InChIKeyZUENKLAAHLHQLZ-WEMUOSSPSA-N
XLogP11.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 511.73
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)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748
3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67829039
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498
(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824539
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
CID 67828246
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102308662

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (CID 19824531) is (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCOc1cccc(/C=C/C(=O)c2ccc(SCCC)cc2)c1.
What is the InChIKey of (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is ZUENKLAAHLHQLZ-WEMUOSSPSA-N. The full InChI is InChI=1S/C36H54O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-38-34-22-20-21-32(31-34)23-28-36(37)33-24-26-35(27-25-33)39-30-4-2/h20-28,31H,3-19,29-30H2,1-2H3/b28-23+.
What are the key properties of (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 550.89 g/mol, XLogP of 11.73, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).