(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one

C22H22O2S — CID 92858259

IUPAC(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C\S/C=C\C(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C22H22O2S/c1-3-17-5-9-19(10-6-17)21(23)13-15-25-16-14-22(24)20-11-7-18(4-2)8-12-20/h5-16H,3-4H2,1-2H3/b15-13-,16-14-
InChIKeyGVHWDBGGJLPHHI-VMNXYWKNSA-N
MW350.48 g/mol
LogP5.64
Rot. Bonds8

About (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one

(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one (PubChem CID 92858259) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
PubChem CID92858259
Molecular FormulaC22H22O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C\S/C=C\C(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C22H22O2S/c1-3-17-5-9-19(10-6-17)21(23)13-15-25-16-14-22(24)20-11-7-18(4-2)8-12-20/h5-16H,3-4H2,1-2H3/b15-13-,16-14-
InChIKeyGVHWDBGGJLPHHI-VMNXYWKNSA-N
XLogP5.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
(Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 26987208
1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 131632628
(E)-3-(4-ethylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557392
1-(4-ethylphenyl)-2-hydroxyiminoethanone
CID 140529170
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623
1-(4-ethylphenyl)buta-2,3-dien-1-one
CID 102501593
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one (CID 92858259) is (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one is CCc1ccc(C(=O)/C=C\S/C=C\C(=O)c2ccc(CC)cc2)cc1.
What is the InChIKey of (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one?
The InChIKey is GVHWDBGGJLPHHI-VMNXYWKNSA-N. The full InChI is InChI=1S/C22H22O2S/c1-3-17-5-9-19(10-6-17)21(23)13-15-25-16-14-22(24)20-11-7-18(4-2)8-12-20/h5-16H,3-4H2,1-2H3/b15-13-,16-14-.
What are the key properties of (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one?
(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one has a molecular weight of 350.48 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one is sourced from PubChem (CID 92858259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).