7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione

C23H24O6S — CID 57249542

IUPAC7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione
SMILESCOc1ccc(C=CC(=O)C(=Cc2ccc(OC)cc2)C(C(C)=O)S(C)(=O)=O)cc1
InChIInChI=1S/C23H24O6S/c1-16(24)23(30(4,26)27)21(15-18-7-12-20(29-3)13-8-18)22(25)14-9-17-5-10-19(28-2)11-6-17/h5-15,23H,1-4H3
InChIKeyCWUWAESUWSDNNG-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.37
Rot. Bonds9

About 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione

7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione (PubChem CID 57249542) has the molecular formula C23H24O6S and a molecular weight of 428.51 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione
PubChem CID57249542
Molecular FormulaC23H24O6S
Molecular Weight428.51 g/mol
Exact Mass428.13
IUPAC Name7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione
SMILESCOc1ccc(C=CC(=O)C(=Cc2ccc(OC)cc2)C(C(C)=O)S(C)(=O)=O)cc1
InChIInChI=1S/C23H24O6S/c1-16(24)23(30(4,26)27)21(15-18-7-12-20(29-3)13-8-18)22(25)14-9-17-5-10-19(28-2)11-6-17/h5-15,23H,1-4H3
InChIKeyCWUWAESUWSDNNG-UHFFFAOYSA-N
XLogP3.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione with MolForge

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Related Compounds

(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 11091687
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 59090938
CID 59090938
CID 69129935
CID 69129935
[4-(4-methoxyphenyl)but-3-en-2-ylideneamino] methanesulfonate
CID 141018323
(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
(E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 23258829
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione?
The IUPAC name of 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione (CID 57249542) is 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione is COc1ccc(C=CC(=O)C(=Cc2ccc(OC)cc2)C(C(C)=O)S(C)(=O)=O)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione?
The InChIKey is CWUWAESUWSDNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6S/c1-16(24)23(30(4,26)27)21(15-18-7-12-20(29-3)13-8-18)22(25)14-9-17-5-10-19(28-2)11-6-17/h5-15,23H,1-4H3.
What are the key properties of 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione?
7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione has a molecular weight of 428.51 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione is sourced from PubChem (CID 57249542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).