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

C121H83Br2Cl5F3N13O12 — CID 159880895

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

3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate (PubChem CID 159880895) has the molecular formula C121H83Br2Cl5F3N13O12 and a molecular weight of 2305.14 g/mol. Its IUPAC name is 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate
• PubChem CID: 159880895
• Molecular Formula: C121H83Br2Cl5F3N13O12
• Molecular Weight: 2305.14 g/mol
• Exact Mass: 2299.30
• IUPAC Name: 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate
• SMILES: 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.O=C(/C(Br)=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C(Br)=C\c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
• InChI: InChI=1S/C25H19ClFN3O2.C25H18ClN3O4.C25H20ClN3O2.2C23H13BrClFN2O2/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;2*24-18(9-13-8-16(26)12-27-11-13)22(29)21-20(14-4-2-1-3-5-14)17-10-15(25)6-7-19(17)28-23(21)30/h3-14H,1-2H3,(H,29,32);3-14H,2H2,1H3,(H,29,31);3-15H,1-2H3,(H,28,31);2*1-12H,(H,28,30)/b10-3+;9-7+;13-9+;18-9+;18-9-
• InChIKey: NTMXJVOOFMYVRF-SLCDDQEYSA-N
• XLogP: 27.26
• TPSA: 359.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.14
LogP ≤ 5	27.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;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 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate (CID 159880895) is 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;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 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;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 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;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.O=C(/C(Br)=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C(Br)=C\c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.

What is the InChIKey of 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?

The InChIKey is NTMXJVOOFMYVRF-SLCDDQEYSA-N. The full InChI is InChI=1S/C25H19ClFN3O2.C25H18ClN3O4.C25H20ClN3O2.2C23H13BrClFN2O2/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;2*24-18(9-13-8-16(26)12-27-11-13)22(29)21-20(14-4-2-1-3-5-14)17-10-15(25)6-7-19(17)28-23(21)30/h3-14H,1-2H3,(H,29,32);3-14H,2H2,1H3,(H,29,31);3-15H,1-2H3,(H,28,31);2*1-12H,(H,28,30)/b10-3+;9-7+;13-9+;18-9+;18-9-.

What are the key properties of 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?

3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;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 2305.14 g/mol, XLogP of 27.26, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;3-[(E)-2-bromo-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-6-chloro-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;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 159880895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).