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

C19H12Cl2N2O6S — CID 66811227

IUPAC7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)CS(=O)(=O)c1cc2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C19H12Cl2N2O6S/c20-13-4-3-12-8-18(19(25)22-16(12)9-13)30(28,29)10-14(24)5-1-11-2-6-15(21)17(7-11)23(26)27/h1-9H,10H2,(H,22,25)
InChIKeyMUOVJWNDSSLSGO-UHFFFAOYSA-N
MW467.29 g/mol
LogP3.80
Rot. Bonds6

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

7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one (PubChem CID 66811227) has the molecular formula C19H12Cl2N2O6S and a molecular weight of 467.29 g/mol. Its IUPAC name is 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
PubChem CID66811227
Molecular FormulaC19H12Cl2N2O6S
Molecular Weight467.29 g/mol
Exact Mass465.98
IUPAC Name7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)CS(=O)(=O)c1cc2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C19H12Cl2N2O6S/c20-13-4-3-12-8-18(19(25)22-16(12)9-13)30(28,29)10-14(24)5-1-11-2-6-15(21)17(7-11)23(26)27/h1-9H,10H2,(H,22,25)
InChIKeyMUOVJWNDSSLSGO-UHFFFAOYSA-N
XLogP3.80
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
CID 66811306
(E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione
CID 67008419
7-chloro-3-[(7-chloro-2-oxo-1H-quinolin-3-yl)sulfonylmethylsulfonyl]-1H-quinolin-2-one
CID 87164630
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(Z)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007967
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 2700331
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one?
The IUPAC name of 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one (CID 66811227) is 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one is O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)CS(=O)(=O)c1cc2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one?
The InChIKey is MUOVJWNDSSLSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O6S/c20-13-4-3-12-8-18(19(25)22-16(12)9-13)30(28,29)10-14(24)5-1-11-2-6-15(21)17(7-11)23(26)27/h1-9H,10H2,(H,22,25).
What are the key properties of 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one?
7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one has a molecular weight of 467.29 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[4-(4-chloro-3-nitrophenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one is sourced from PubChem (CID 66811227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).