1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one

C32H46OS — CID 70379406

IUPAC1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2cccc(CC)c2CC)cc1
InChIInChI=1S/C32H46OS/c1-4-7-8-9-10-11-12-13-14-15-16-26-34-29-23-20-27(21-24-29)22-25-32(33)31-19-17-18-28(5-2)30(31)6-3/h17-25H,4-16,26H2,1-3H3
InChIKeyXVUPLBLXGBRNFM-UHFFFAOYSA-N
MW478.79 g/mol
LogP10.11
Rot. Bonds18

About 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one

1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379406) has the molecular formula C32H46OS and a molecular weight of 478.79 g/mol. Its IUPAC name is 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379406
Molecular FormulaC32H46OS
Molecular Weight478.79 g/mol
Exact Mass478.33
IUPAC Name1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCSc1ccc(C=CC(=O)c2cccc(CC)c2CC)cc1
InChIInChI=1S/C32H46OS/c1-4-7-8-9-10-11-12-13-14-15-16-26-34-29-23-20-27(21-24-29)22-25-32(33)31-19-17-18-28(5-2)30(31)6-3/h17-25H,4-16,26H2,1-3H3
InChIKeyXVUPLBLXGBRNFM-UHFFFAOYSA-N
XLogP10.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379646
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758
(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379432
(E)-1-(2,3,4,5,6-pentachlorophenyl)-3-(4-pentylsulfanylphenyl)prop-2-en-1-one
CID 88620660
3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70379479
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
1-(4-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
CID 70379537

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one (CID 70379406) is 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCSc1ccc(C=CC(=O)c2cccc(CC)c2CC)cc1.
What is the InChIKey of 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is XVUPLBLXGBRNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46OS/c1-4-7-8-9-10-11-12-13-14-15-16-26-34-29-23-20-27(21-24-29)22-25-32(33)31-19-17-18-28(5-2)30(31)6-3/h17-25H,4-16,26H2,1-3H3.
What are the key properties of 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one?
1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 478.79 g/mol, XLogP of 10.11, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diethylphenyl)-3-(4-tridecylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).