1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione

C25H24O4S2 — CID 3356810

IUPAC1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(OC)cc2)=C2SCC(C)S2)cc1
InChIInChI=1S/C25H24O4S2/c1-17-16-30-25(31-17)24(22(26)14-8-18-4-10-20(28-2)11-5-18)23(27)15-9-19-6-12-21(29-3)13-7-19/h4-15,17H,16H2,1-3H3
InChIKeyIJFVHMBADWEQIX-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.65
Rot. Bonds8

About 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione

1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione (PubChem CID 3356810) has the molecular formula C25H24O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
PubChem CID3356810
Molecular FormulaC25H24O4S2
Molecular Weight452.60 g/mol
Exact Mass452.11
IUPAC Name1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(OC)cc2)=C2SCC(C)S2)cc1
InChIInChI=1S/C25H24O4S2/c1-17-16-30-25(31-17)24(22(26)14-8-18-4-10-20(28-2)11-5-18)23(27)15-9-19-6-12-21(29-3)13-7-19/h4-15,17H,16H2,1-3H3
InChIKeyIJFVHMBADWEQIX-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
CID 6375031
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624
(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
CID 1269921
CID 59090938
CID 59090938
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 11091687
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 69129935
CID 69129935

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione (CID 3356810) is 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione is COc1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(OC)cc2)=C2SCC(C)S2)cc1.
What is the InChIKey of 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione?
The InChIKey is IJFVHMBADWEQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S2/c1-17-16-30-25(31-17)24(22(26)14-8-18-4-10-20(28-2)11-5-18)23(27)15-9-19-6-12-21(29-3)13-7-19/h4-15,17H,16H2,1-3H3.
What are the key properties of 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione?
1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione has a molecular weight of 452.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 3356810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).