6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate

C121H84Cl6FN15O12 — CID 158489329

IUPAC6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.CN(C)c1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.CN(C)c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.N#Cc1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.O=C(/C=C/c1cncc(Cl)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C25H19ClFN3O2.C25H18ClN3O4.C25H20ClN3O2.C23H14Cl2N2O2.C23H13ClN4O2/c1-30(2)19-7-4-16(5-8-19)23-20-12-17(26)6-9-21(20)29-25(32)24(23)22(31)10-3-15-11-18(27)14-28-13-15;1-2-33-25(32)16-11-15(13-27-14-16)22-19-12-17(26)6-8-20(19)29-24(31)23(22)21(30)9-7-18-5-3-4-10-28-18;1-29(2)19-10-6-16(7-11-19)23-20-15-17(26)8-12-21(20)28-25(31)24(23)22(30)13-9-18-5-3-4-14-27-18;24-16-7-8-19-18(11-16)21(15-4-2-1-3-5-15)22(23(29)27-19)20(28)9-6-14-10-17(25)13-26-12-14;24-16-4-6-19-18(10-16)21(15-9-14(11-25)12-26-13-15)22(23(30)28-19)20(29)7-5-17-3-1-2-8-27-17/h3-14H,1-2H3,(H,29,32);3-14H,2H2,1H3,(H,29,31);3-15H,1-2H3,(H,28,31);1-13H,(H,27,29);1-10,12-13H,(H,28,30)/b10-3+;9-7+;13-9+;9-6+;7-5+
InChIKeyHIMPJECLIPSAQJ-KTGXGWJUSA-N
MW2171.81 g/mol
LogP25.46
Rot. Bonds24

About 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate

6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate (PubChem CID 158489329) has the molecular formula C121H84Cl6FN15O12 and a molecular weight of 2171.81 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate
PubChem CID158489329
Molecular FormulaC121H84Cl6FN15O12
Molecular Weight2171.81 g/mol
Exact Mass2167.45
IUPAC Name6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.CN(C)c1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.CN(C)c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.N#Cc1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.O=C(/C=C/c1cncc(Cl)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C25H19ClFN3O2.C25H18ClN3O4.C25H20ClN3O2.C23H14Cl2N2O2.C23H13ClN4O2/c1-30(2)19-7-4-16(5-8-19)23-20-12-17(26)6-9-21(20)29-25(32)24(23)22(31)10-3-15-11-18(27)14-28-13-15;1-2-33-25(32)16-11-15(13-27-14-16)22-19-12-17(26)6-8-20(19)29-24(31)23(22)21(30)9-7-18-5-3-4-10-28-18;1-29(2)19-10-6-16(7-11-19)23-20-15-17(26)8-12-21(20)28-25(31)24(23)22(30)13-9-18-5-3-4-14-27-18;24-16-7-8-19-18(11-16)21(15-4-2-1-3-5-15)22(23(29)27-19)20(28)9-6-14-10-17(25)13-26-12-14;24-16-4-6-19-18(10-16)21(15-9-14(11-25)12-26-13-15)22(23(30)28-19)20(29)7-5-17-3-1-2-8-27-17/h3-14H,1-2H3,(H,29,32);3-14H,2H2,1H3,(H,29,31);3-15H,1-2H3,(H,28,31);1-13H,(H,27,29);1-10,12-13H,(H,28,30)/b10-3+;9-7+;13-9+;9-6+;7-5+
InChIKeyHIMPJECLIPSAQJ-KTGXGWJUSA-N
XLogP25.46
TPSA396.45 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002171.81
LogP ≤ 525.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?
The IUPAC name of 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate (CID 158489329) is 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?
The canonical SMILES for 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.CN(C)c1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.CN(C)c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.N#Cc1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.O=C(/C=C/c1cncc(Cl)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?
The InChIKey is HIMPJECLIPSAQJ-KTGXGWJUSA-N. The full InChI is InChI=1S/C25H19ClFN3O2.C25H18ClN3O4.C25H20ClN3O2.C23H14Cl2N2O2.C23H13ClN4O2/c1-30(2)19-7-4-16(5-8-19)23-20-12-17(26)6-9-21(20)29-25(32)24(23)22(31)10-3-15-11-18(27)14-28-13-15;1-2-33-25(32)16-11-15(13-27-14-16)22-19-12-17(26)6-8-20(19)29-24(31)23(22)21(30)9-7-18-5-3-4-10-28-18;1-29(2)19-10-6-16(7-11-19)23-20-15-17(26)8-12-21(20)28-25(31)24(23)22(30)13-9-18-5-3-4-14-27-18;24-16-7-8-19-18(11-16)21(15-4-2-1-3-5-15)22(23(29)27-19)20(28)9-6-14-10-17(25)13-26-12-14;24-16-4-6-19-18(10-16)21(15-9-14(11-25)12-26-13-15)22(23(30)28-19)20(29)7-5-17-3-1-2-8-27-17/h3-14H,1-2H3,(H,29,32);3-14H,2H2,1H3,(H,29,31);3-15H,1-2H3,(H,28,31);1-13H,(H,27,29);1-10,12-13H,(H,28,30)/b10-3+;9-7+;13-9+;9-6+;7-5+.
What are the key properties of 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate has a molecular weight of 2171.81 g/mol, XLogP of 25.46, 24 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-[4-(dimethylamino)phenyl]-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 158489329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).