3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one

C137H87BrCl6FN13O12 — CID 158453343

IUPAC3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one
SMILESO=C(/C=C/c1ccc(Br)cn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1ccccn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cccnc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1ccncc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncnc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H14BrClN2O2.C23H14ClFN2O2.3C23H15ClN2O2.C22H14ClN3O2/c24-15-6-8-17(26-13-15)9-11-20(28)22-21(14-4-2-1-3-5-14)18-12-16(25)7-10-19(18)27-23(22)29;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;24-17-9-10-19-18(13-17)21(16-6-2-1-3-7-16)22(23(28)26-19)20(27)11-8-15-5-4-12-25-14-15;24-16-9-11-19-18(14-16)21(15-6-2-1-3-7-15)22(23(28)26-19)20(27)12-10-17-8-4-5-13-25-17;24-17-7-8-19-18(14-17)21(16-4-2-1-3-5-16)22(23(28)26-19)20(27)9-6-15-10-12-25-13-11-15;23-16-7-8-18-17(10-16)20(15-4-2-1-3-5-15)21(22(28)26-18)19(27)9-6-14-11-24-13-25-12-14/h2*1-13H,(H,27,29);3*1-14H,(H,26,28);1-13H,(H,26,28)/b11-9+;9-6+;11-8+;12-10+;2*9-6+
InChIKeyHEGPSTVEXOQNML-VUUPCVRJSA-N
MW2418.90 g/mol
LogP31.13
Rot. Bonds24

About 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one

3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one (PubChem CID 158453343) has the molecular formula C137H87BrCl6FN13O12 and a molecular weight of 2418.90 g/mol. Its IUPAC name is 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one
PubChem CID158453343
Molecular FormulaC137H87BrCl6FN13O12
Molecular Weight2418.90 g/mol
Exact Mass2413.39
IUPAC Name3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one
SMILESO=C(/C=C/c1ccc(Br)cn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1ccccn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cccnc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1ccncc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncnc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H14BrClN2O2.C23H14ClFN2O2.3C23H15ClN2O2.C22H14ClN3O2/c24-15-6-8-17(26-13-15)9-11-20(28)22-21(14-4-2-1-3-5-14)18-12-16(25)7-10-19(18)27-23(22)29;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;24-17-9-10-19-18(13-17)21(16-6-2-1-3-7-16)22(23(28)26-19)20(27)11-8-15-5-4-12-25-14-15;24-16-9-11-19-18(14-16)21(15-6-2-1-3-7-15)22(23(28)26-19)20(27)12-10-17-8-4-5-13-25-17;24-17-7-8-19-18(14-17)21(16-4-2-1-3-5-16)22(23(28)26-19)20(27)9-6-15-10-12-25-13-11-15;23-16-7-8-18-17(10-16)20(15-4-2-1-3-5-15)21(22(28)26-18)19(27)9-6-14-11-24-13-25-12-14/h2*1-13H,(H,27,29);3*1-14H,(H,26,28);1-13H,(H,26,28)/b11-9+;9-6+;11-8+;12-10+;2*9-6+
InChIKeyHEGPSTVEXOQNML-VUUPCVRJSA-N
XLogP31.13
TPSA389.81 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002418.90
LogP ≤ 531.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one (CID 158453343) is 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one is O=C(/C=C/c1ccc(Br)cn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1ccccn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cccnc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1ccncc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncnc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one?
The InChIKey is HEGPSTVEXOQNML-VUUPCVRJSA-N. The full InChI is InChI=1S/C23H14BrClN2O2.C23H14ClFN2O2.3C23H15ClN2O2.C22H14ClN3O2/c24-15-6-8-17(26-13-15)9-11-20(28)22-21(14-4-2-1-3-5-14)18-12-16(25)7-10-19(18)27-23(22)29;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;24-17-9-10-19-18(13-17)21(16-6-2-1-3-7-16)22(23(28)26-19)20(27)11-8-15-5-4-12-25-14-15;24-16-9-11-19-18(14-16)21(15-6-2-1-3-7-15)22(23(28)26-19)20(27)12-10-17-8-4-5-13-25-17;24-17-7-8-19-18(14-17)21(16-4-2-1-3-5-16)22(23(28)26-19)20(27)9-6-15-10-12-25-13-11-15;23-16-7-8-18-17(10-16)20(15-4-2-1-3-5-15)21(22(28)26-18)19(27)9-6-14-11-24-13-25-12-14/h2*1-13H,(H,27,29);3*1-14H,(H,26,28);1-13H,(H,26,28)/b11-9+;9-6+;11-8+;12-10+;2*9-6+.
What are the key properties of 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one?
3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one has a molecular weight of 2418.90 g/mol, XLogP of 31.13, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-1H-quinolin-2-one is sourced from PubChem (CID 158453343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).