(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one

C36H54O3S — CID 19824539

IUPAC(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCCC)c1
InChIInChI=1S/C36H54O3S/c1-4-7-9-11-13-15-17-25-38-33-28-31(29-34(30-33)39-26-18-16-14-12-10-8-5-2)19-24-36(37)32-20-22-35(23-21-32)40-27-6-3/h19-24,28-30H,4-18,25-27H2,1-3H3/b24-19+
InChIKeyGCQGBZHRDWCIKG-LYBHJNIJSA-N
MW566.89 g/mol
LogP11.34
Rot. Bonds24

About (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one

(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824539) has the molecular formula C36H54O3S and a molecular weight of 566.89 g/mol. Its IUPAC name is (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824539
Molecular FormulaC36H54O3S
Molecular Weight566.89 g/mol
Exact Mass566.38
IUPAC Name(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCCC)c1
InChIInChI=1S/C36H54O3S/c1-4-7-9-11-13-15-17-25-38-33-28-31(29-34(30-33)39-26-18-16-14-12-10-8-5-2)19-24-36(37)32-20-22-35(23-21-32)40-27-6-3/h19-24,28-30H,4-18,25-27H2,1-3H3/b24-19+
InChIKeyGCQGBZHRDWCIKG-LYBHJNIJSA-N
XLogP11.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.89
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,5-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
(E)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748
1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
CID 67828246
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67829039
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one (CID 19824539) is (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCCC)c1.
What is the InChIKey of (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is GCQGBZHRDWCIKG-LYBHJNIJSA-N. The full InChI is InChI=1S/C36H54O3S/c1-4-7-9-11-13-15-17-25-38-33-28-31(29-34(30-33)39-26-18-16-14-12-10-8-5-2)19-24-36(37)32-20-22-35(23-21-32)40-27-6-3/h19-24,28-30H,4-18,25-27H2,1-3H3/b24-19+.
What are the key properties of (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 566.89 g/mol, XLogP of 11.34, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).