(3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one

C48H31Br6ClFN3O4 — CID 161051194

IUPAC(3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one
SMILESO=C1Nc2cc(F)ccc2C/C1=C\c1cc(Br)c(O)c(Br)c1.O=C1Nc2ccc(Cl)cc2C/C1=C\c1cc(Br)cc(Br)c1.O=C1Nc2ccccc2C/C1=C\c1cc(Br)cc(Br)c1
InChIInChI=1S/C16H10Br2ClNO.C16H10Br2FNO2.C16H11Br2NO/c17-12-4-9(5-13(18)8-12)3-11-6-10-7-14(19)1-2-15(10)20-16(11)21;17-12-4-8(5-13(18)15(12)21)3-10-6-9-1-2-11(19)7-14(9)20-16(10)22;17-13-6-10(7-14(18)9-13)5-12-8-11-3-1-2-4-15(11)19-16(12)20/h1-5,7-8H,6H2,(H,20,21);1-5,7,21H,6H2,(H,20,22);1-7,9H,8H2,(H,19,20)/b11-3+;10-3+;12-5+
InChIKeyUCDVRPJBXXUNQC-SECYSMPSSA-N
MW1247.67 g/mol
LogP14.87
Rot. Bonds3

About (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one

(3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one (PubChem CID 161051194) has the molecular formula C48H31Br6ClFN3O4 and a molecular weight of 1247.67 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one
PubChem CID161051194
Molecular FormulaC48H31Br6ClFN3O4
Molecular Weight1247.67 g/mol
Exact Mass1240.71
IUPAC Name(3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one
SMILESO=C1Nc2cc(F)ccc2C/C1=C\c1cc(Br)c(O)c(Br)c1.O=C1Nc2ccc(Cl)cc2C/C1=C\c1cc(Br)cc(Br)c1.O=C1Nc2ccccc2C/C1=C\c1cc(Br)cc(Br)c1
InChIInChI=1S/C16H10Br2ClNO.C16H10Br2FNO2.C16H11Br2NO/c17-12-4-9(5-13(18)8-12)3-11-6-10-7-14(19)1-2-15(10)20-16(11)21;17-12-4-8(5-13(18)15(12)21)3-10-6-9-1-2-11(19)7-14(9)20-16(10)22;17-13-6-10(7-14(18)9-13)5-12-8-11-3-1-2-4-15(11)19-16(12)20/h1-5,7-8H,6H2,(H,20,21);1-5,7,21H,6H2,(H,20,22);1-7,9H,8H2,(H,19,20)/b11-3+;10-3+;12-5+
InChIKeyUCDVRPJBXXUNQC-SECYSMPSSA-N
XLogP14.87
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.67
LogP ≤ 514.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one with MolForge

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Related Compounds

(3E)-3-[(2-bromophenyl)methylidene]-1,4-dihydroquinolin-2-one
CID 143664927
(3E)-3-[(4-bromothiophen-2-yl)methylidene]-1,4-dihydroquinolin-2-one
CID 143664923
(3Z)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinoxalin-2-one
CID 66550206
2-fluoro-9,10-dihydroacridine
CID 14460071
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
CID 54524274
(3E)-3-(aminomethylidene)-1,4-dihydroquinolin-2-one
CID 143664951
(3E)-3-[[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,4-dihydroquinolin-2-one
CID 24900048
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
3-[(3,5-dibromophenyl)methylidene]-1H-indol-2-one
CID 75299455
2,6-dibromo-4-[(E)-2-(3,5-dibromophenyl)ethenyl]phenol
CID 45257698
(3E)-3-[(E)-3-phenylprop-2-enylidene]-1,4-dihydroquinolin-2-one
CID 130185154
5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 78472496

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one?
The IUPAC name of (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one (CID 161051194) is (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one?
The canonical SMILES for (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one is O=C1Nc2cc(F)ccc2C/C1=C\c1cc(Br)c(O)c(Br)c1.O=C1Nc2ccc(Cl)cc2C/C1=C\c1cc(Br)cc(Br)c1.O=C1Nc2ccccc2C/C1=C\c1cc(Br)cc(Br)c1.
What is the InChIKey of (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one?
The InChIKey is UCDVRPJBXXUNQC-SECYSMPSSA-N. The full InChI is InChI=1S/C16H10Br2ClNO.C16H10Br2FNO2.C16H11Br2NO/c17-12-4-9(5-13(18)8-12)3-11-6-10-7-14(19)1-2-15(10)20-16(11)21;17-12-4-8(5-13(18)15(12)21)3-10-6-9-1-2-11(19)7-14(9)20-16(10)22;17-13-6-10(7-14(18)9-13)5-12-8-11-3-1-2-4-15(11)19-16(12)20/h1-5,7-8H,6H2,(H,20,21);1-5,7,21H,6H2,(H,20,22);1-7,9H,8H2,(H,19,20)/b11-3+;10-3+;12-5+.
What are the key properties of (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one?
(3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one has a molecular weight of 1247.67 g/mol, XLogP of 14.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-fluoro-1,4-dihydroquinolin-2-one;(3E)-3-[(3,5-dibromophenyl)methylidene]-1,4-dihydroquinolin-2-one is sourced from PubChem (CID 161051194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).