5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one

C22H20O8S — CID 73004920

IUPAC5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
SMILESCOc1ccc(C=CC(=O)CS(=O)(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
InChIInChI=1S/C22H20O8S/c1-27-16-8-5-14(6-9-16)4-7-15(23)13-31(25,26)21-12-18-19(29-3)10-17(28-2)11-20(18)30-22(21)24/h4-12H,13H2,1-3H3
InChIKeySHGDQOIZAKZKFV-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.88
Rot. Bonds8

About 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one

5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one (PubChem CID 73004920) has the molecular formula C22H20O8S and a molecular weight of 444.46 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
PubChem CID73004920
Molecular FormulaC22H20O8S
Molecular Weight444.46 g/mol
Exact Mass444.09
IUPAC Name5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
SMILESCOc1ccc(C=CC(=O)CS(=O)(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
InChIInChI=1S/C22H20O8S/c1-27-16-8-5-14(6-9-16)4-7-15(23)13-31(25,26)21-12-18-19(29-3)10-17(28-2)11-20(18)30-22(21)24/h4-12H,13H2,1-3H3
InChIKeySHGDQOIZAKZKFV-UHFFFAOYSA-N
XLogP2.88
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 91398577
5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811185
(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 87235002
7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
CID 66811306
6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811427
7-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylchromen-2-one
CID 52945027
5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide
CID 87235008
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
CID 134251996
(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319
6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one
CID 152766502
1-(2,5-dimethoxy-4-methylsulfonylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 66871241

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one?
The IUPAC name of 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one (CID 73004920) is 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one?
The canonical SMILES for 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one is COc1ccc(C=CC(=O)CS(=O)(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1.
What is the InChIKey of 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one?
The InChIKey is SHGDQOIZAKZKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8S/c1-27-16-8-5-14(6-9-16)4-7-15(23)13-31(25,26)21-12-18-19(29-3)10-17(28-2)11-20(18)30-22(21)24/h4-12H,13H2,1-3H3.
What are the key properties of 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one?
5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one has a molecular weight of 444.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one is sourced from PubChem (CID 73004920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).