(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide

C26H31NO5S — CID 159336033

IUPAC(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide
SMILESCCc1cccc(/C=C/C(=O)/C=C/c2cccc(OCCN3CCCCC3)c2)c1.O=S(=O)=O
InChIInChI=1S/C26H31NO2.O3S/c1-2-22-8-6-9-23(20-22)12-14-25(28)15-13-24-10-7-11-26(21-24)29-19-18-27-16-4-3-5-17-27;1-4(2)3/h6-15,20-21H,2-5,16-19H2,1H3;/b14-12+,15-13+;
InChIKeyLFNVHJNOVWNURA-ZUADHLFUSA-N
MW469.60 g/mol
LogP4.41
Rot. Bonds9

About (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide

(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide (PubChem CID 159336033) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide.

Molecular Properties

Compound Name(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide
PubChem CID159336033
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Name(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide
SMILESCCc1cccc(/C=C/C(=O)/C=C/c2cccc(OCCN3CCCCC3)c2)c1.O=S(=O)=O
InChIInChI=1S/C26H31NO2.O3S/c1-2-22-8-6-9-23(20-22)12-14-25(28)15-13-24-10-7-11-26(21-24)29-19-18-27-16-4-3-5-17-27;1-4(2)3/h6-15,20-21H,2-5,16-19H2,1H3;/b14-12+,15-13+;
InChIKeyLFNVHJNOVWNURA-ZUADHLFUSA-N
XLogP4.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide 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-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
1-[2-(3-ethenylphenoxy)ethyl]pyrrolidine
CID 176891275
(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20986724
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 139774917
[3-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazine
CID 168530376
oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
CID 2949977
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide?
The IUPAC name of (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide (CID 159336033) is (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide.
What is the SMILES notation for (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide?
The canonical SMILES for (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide is CCc1cccc(/C=C/C(=O)/C=C/c2cccc(OCCN3CCCCC3)c2)c1.O=S(=O)=O.
What is the InChIKey of (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide?
The InChIKey is LFNVHJNOVWNURA-ZUADHLFUSA-N. The full InChI is InChI=1S/C26H31NO2.O3S/c1-2-22-8-6-9-23(20-22)12-14-25(28)15-13-24-10-7-11-26(21-24)29-19-18-27-16-4-3-5-17-27;1-4(2)3/h6-15,20-21H,2-5,16-19H2,1H3;/b14-12+,15-13+;.
What are the key properties of (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide?
(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide has a molecular weight of 469.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide is sourced from PubChem (CID 159336033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).