2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene

C22H26O4S — CID 142105261

IUPAC2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene
SMILESC/C=C\C.C=C/C=C/OC1=C(c2ccc(S(C)(=O)=O)cc2)C=C(C)CC1=O
InChIInChI=1S/C18H18O4S.C4H8/c1-4-5-10-22-18-16(11-13(2)12-17(18)19)14-6-8-15(9-7-14)23(3,20)21;1-3-4-2/h4-11H,1,12H2,2-3H3;3-4H,1-2H3/b10-5+;4-3-
InChIKeyOQFUFGYGOSKCTB-MEFBMRJYSA-N
MW386.51 g/mol
LogP5.02
Rot. Bonds5

About 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene

2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene (PubChem CID 142105261) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene
PubChem CID142105261
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene
SMILESC/C=C\C.C=C/C=C/OC1=C(c2ccc(S(C)(=O)=O)cc2)C=C(C)CC1=O
InChIInChI=1S/C18H18O4S.C4H8/c1-4-5-10-22-18-16(11-13(2)12-17(18)19)14-6-8-15(9-7-14)23(3,20)21;1-3-4-2/h4-11H,1,12H2,2-3H3;3-4H,1-2H3/b10-5+;4-3-
InChIKeyOQFUFGYGOSKCTB-MEFBMRJYSA-N
XLogP5.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene?
The IUPAC name of 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene (CID 142105261) is 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene?
The canonical SMILES for 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene is C/C=C\C.C=C/C=C/OC1=C(c2ccc(S(C)(=O)=O)cc2)C=C(C)CC1=O.
What is the InChIKey of 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene?
The InChIKey is OQFUFGYGOSKCTB-MEFBMRJYSA-N. The full InChI is InChI=1S/C18H18O4S.C4H8/c1-4-5-10-22-18-16(11-13(2)12-17(18)19)14-6-8-15(9-7-14)23(3,20)21;1-3-4-2/h4-11H,1,12H2,2-3H3;3-4H,1-2H3/b10-5+;4-3-.
What are the key properties of 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene?
2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene has a molecular weight of 386.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienoxy]-5-methyl-3-(4-methylsulfonylphenyl)cyclohexa-2,4-dien-1-one;(Z)-but-2-ene is sourced from PubChem (CID 142105261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).