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

C42H66O4S — CID 67828246

IUPAC1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCOc1cc(C=CC(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C42H66O4S/c1-5-9-12-15-18-21-30-44-40-34-36(24-29-39(43)37-25-27-38(28-26-37)47-33-8-4)35-41(45-31-22-19-16-13-10-6-2)42(40)46-32-23-20-17-14-11-7-3/h24-29,34-35H,5-23,30-33H2,1-4H3
InChIKeyARMMYJKASHKUET-UHFFFAOYSA-N
MW667.05 g/mol
LogP13.30
Rot. Bonds30

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

1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one (PubChem CID 67828246) has the molecular formula C42H66O4S and a molecular weight of 667.05 g/mol. Its IUPAC name is 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
PubChem CID67828246
Molecular FormulaC42H66O4S
Molecular Weight667.05 g/mol
Exact Mass666.47
IUPAC Name1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCOc1cc(C=CC(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C42H66O4S/c1-5-9-12-15-18-21-30-44-40-34-36(24-29-39(43)37-25-27-38(28-26-37)47-33-8-4)35-41(45-31-22-19-16-13-10-6-2)42(40)46-32-23-20-17-14-11-7-3/h24-29,34-35H,5-23,30-33H2,1-4H3
InChIKeyARMMYJKASHKUET-UHFFFAOYSA-N
XLogP13.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.05
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
(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
(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-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407
(E)-3-(2-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824737
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564

Frequently Asked Questions

What is the IUPAC name of 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one (CID 67828246) is 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one is CCCCCCCCOc1cc(C=CC(=O)c2ccc(SCCC)cc2)cc(OCCCCCCCC)c1OCCCCCCCC.
What is the InChIKey of 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one?
The InChIKey is ARMMYJKASHKUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O4S/c1-5-9-12-15-18-21-30-44-40-34-36(24-29-39(43)37-25-27-38(28-26-37)47-33-8-4)35-41(45-31-22-19-16-13-10-6-2)42(40)46-32-23-20-17-14-11-7-3/h24-29,34-35H,5-23,30-33H2,1-4H3.
What are the key properties of 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one?
1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one has a molecular weight of 667.05 g/mol, XLogP of 13.30, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylsulfanylphenyl)-3-(3,4,5-trioctoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67828246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).