5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one

C21H18O7S — CID 91398577

IUPAC5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
SMILESCOc1ccc(C=CC(=O)CS(=O)(=O)c2cc3c(OC)cccc3oc2=O)cc1
InChIInChI=1S/C21H18O7S/c1-26-16-10-7-14(8-11-16)6-9-15(22)13-29(24,25)20-12-17-18(27-2)4-3-5-19(17)28-21(20)23/h3-12H,13H2,1-2H3
InChIKeyBPSVZHQOFXABBI-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.87
Rot. Bonds7

About 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one

5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one (PubChem CID 91398577) has the molecular formula C21H18O7S and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one.

Molecular Properties

Compound Name5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
PubChem CID91398577
Molecular FormulaC21H18O7S
Molecular Weight414.44 g/mol
Exact Mass414.08
IUPAC Name5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
SMILESCOc1ccc(C=CC(=O)CS(=O)(=O)c2cc3c(OC)cccc3oc2=O)cc1
InChIInChI=1S/C21H18O7S/c1-26-16-10-7-14(8-11-16)6-9-15(22)13-29(24,25)20-12-17-18(27-2)4-3-5-19(17)28-21(20)23/h3-12H,13H2,1-2H3
InChIKeyBPSVZHQOFXABBI-UHFFFAOYSA-N
XLogP2.87
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 73004920
5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide
CID 87235008
5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811185
6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811427
7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
CID 66811306
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
CID 87234772
3-chloro-5-methoxychromen-2-one
CID 165356903
(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 87235002
(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12002128
(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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one?
The IUPAC name of 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one (CID 91398577) is 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one.
What is the SMILES notation for 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one?
The canonical SMILES for 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one is COc1ccc(C=CC(=O)CS(=O)(=O)c2cc3c(OC)cccc3oc2=O)cc1.
What is the InChIKey of 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one?
The InChIKey is BPSVZHQOFXABBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7S/c1-26-16-10-7-14(8-11-16)6-9-15(22)13-29(24,25)20-12-17-18(27-2)4-3-5-19(17)28-21(20)23/h3-12H,13H2,1-2H3.
What are the key properties of 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one?
5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one has a molecular weight of 414.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one is sourced from PubChem (CID 91398577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).