(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one

C50H82O3S — CID 19824498

IUPAC(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C50H82O3S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-39-52-47-42-45(33-38-50(51)46-34-36-49(37-35-46)54-41-6-3)43-48(44-47)53-40-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-38,42-44H,4-32,39-41H2,1-3H3/b38-33+
InChIKeyURNUHXXFHGURMP-NNIBMBRCSA-N
MW763.27 g/mol
LogP16.81
Rot. Bonds38

About (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one

(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824498) has the molecular formula C50H82O3S and a molecular weight of 763.27 g/mol. Its IUPAC name is (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824498
Molecular FormulaC50H82O3S
Molecular Weight763.27 g/mol
Exact Mass762.60
IUPAC Name(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C50H82O3S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-39-52-47-42-45(33-38-50(51)46-34-36-49(37-35-46)54-41-6-3)43-48(44-47)53-40-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-38,42-44H,4-32,39-41H2,1-3H3/b38-33+
InChIKeyURNUHXXFHGURMP-NNIBMBRCSA-N
XLogP16.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.27
LogP ≤ 516.81
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-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824539
(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
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
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-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one (CID 19824498) is (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCOc1cc(/C=C/C(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is URNUHXXFHGURMP-NNIBMBRCSA-N. The full InChI is InChI=1S/C50H82O3S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-39-52-47-42-45(33-38-50(51)46-34-36-49(37-35-46)54-41-6-3)43-48(44-47)53-40-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-38,42-44H,4-32,39-41H2,1-3H3/b38-33+.
What are the key properties of (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 763.27 g/mol, XLogP of 16.81, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).