7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one

C20H16ClNO5S — CID 66811306

IUPAC7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
SMILESCOc1ccc(/C=C/C(=O)CS(=O)(=O)c2cc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C20H16ClNO5S/c1-27-17-8-3-13(4-9-17)2-7-16(23)12-28(25,26)19-10-14-5-6-15(21)11-18(14)22-20(19)24/h2-11H,12H2,1H3,(H,22,24)/b7-2+
InChIKeyGYTSVOKBWRESFL-FARCUNLSSA-N
MW417.87 g/mol
LogP3.25
Rot. Bonds6

About 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one

7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one (PubChem CID 66811306) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
PubChem CID66811306
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
SMILESCOc1ccc(/C=C/C(=O)CS(=O)(=O)c2cc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C20H16ClNO5S/c1-27-17-8-3-13(4-9-17)2-7-16(23)12-28(25,26)19-10-14-5-6-15(21)11-18(14)22-20(19)24/h2-11H,12H2,1H3,(H,22,24)/b7-2+
InChIKeyGYTSVOKBWRESFL-FARCUNLSSA-N
XLogP3.25
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one?
The IUPAC name of 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one (CID 66811306) is 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one is COc1ccc(/C=C/C(=O)CS(=O)(=O)c2cc3ccc(Cl)cc3[nH]c2=O)cc1.
What is the InChIKey of 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one?
The InChIKey is GYTSVOKBWRESFL-FARCUNLSSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-27-17-8-3-13(4-9-17)2-7-16(23)12-28(25,26)19-10-14-5-6-15(21)11-18(14)22-20(19)24/h2-11H,12H2,1H3,(H,22,24)/b7-2+.
What are the key properties of 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one?
7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one has a molecular weight of 417.87 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one is sourced from PubChem (CID 66811306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).