1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione

C20H20O4S — CID 1037208

IUPAC1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione
SMILESCOc1ccc(C(=O)C=C(CC(=O)c2ccc(OC)cc2)SC)cc1
InChIInChI=1S/C20H20O4S/c1-23-16-8-4-14(5-9-16)19(21)12-18(25-3)13-20(22)15-6-10-17(24-2)11-7-15/h4-12H,13H2,1-3H3
InChIKeyVKTKOPZIDBWFCW-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.41
Rot. Bonds8

About 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione

1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione (PubChem CID 1037208) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione
PubChem CID1037208
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione
SMILESCOc1ccc(C(=O)C=C(CC(=O)c2ccc(OC)cc2)SC)cc1
InChIInChI=1S/C20H20O4S/c1-23-16-8-4-14(5-9-16)19(21)12-18(25-3)13-20(22)15-6-10-17(24-2)11-7-15/h4-12H,13H2,1-3H3
InChIKeyVKTKOPZIDBWFCW-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
CID 59487970
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate
CID 169006937
(4Z)-6-methoxy-1-(4-methoxyphenyl)-3-methylidenehepta-4,6-dien-1-one
CID 143872920
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
3-(4-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 165177985
N,4-bis(4-methoxyphenyl)-2,4-dioxobutanamide
CID 6424832
1-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-dimethyl-λ4-selanyl]ethanone
CID 21357126
4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
CID 2782518
CID 59098785
CID 59098785

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione?
The IUPAC name of 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione (CID 1037208) is 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione is COc1ccc(C(=O)C=C(CC(=O)c2ccc(OC)cc2)SC)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione?
The InChIKey is VKTKOPZIDBWFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-23-16-8-4-14(5-9-16)19(21)12-18(25-3)13-20(22)15-6-10-17(24-2)11-7-15/h4-12H,13H2,1-3H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione?
1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione has a molecular weight of 356.44 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione is sourced from PubChem (CID 1037208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).