2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate

C119H88Br4Cl6N8O23 — CID 158618915

About 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate

2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate (PubChem CID 158618915) has the molecular formula C119H88Br4Cl6N8O23 and a molecular weight of 2530.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate
• PubChem CID: 158618915
• Molecular Formula: C119H88Br4Cl6N8O23
• Molecular Weight: 2530.38 g/mol
• Exact Mass: 2522.08
• IUPAC Name: 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate
• SMILES: CC(=O)c1ncc(Cl)cc1O.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.O=C(/C=C/c1ccc(Br)cc1)c1ncc(Cl)cc1O.O=c1c(O)c(-c2ccc(Br)cc2)oc2cc(Cl)cnc12.[C-]#[N+]c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C26H22ClN3O4.2C24H17BrClNO5.C14H7BrClNO3.C14H9BrClNO2.C10H10O2.C7H6ClNO2/c1-28-18-11-9-16(10-12-18)26-21(15-7-5-4-6-8-15)20(24(32)30(2)3)23(31)25(26,33)22-19(34-26)13-17(27)14-29-22;1-31-22(29)18-19(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(30,21(18)28)20-17(32-24)11-16(26)12-27-20;1-31-21(28)19-18(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)22(29)23(19,30)20-17(32-24)11-16(26)12-27-20;15-8-3-1-7(2-4-8)14-13(19)12(18)11-10(20-14)5-9(16)6-17-11;15-10-4-1-9(2-5-10)3-6-12(18)14-13(19)7-11(16)8-17-14;1-12-10(11)8-7-9-5-3-2-4-6-9;1-4(10)7-6(11)2-5(8)3-9-7/h4-14,20-21,23,31,33H,2-3H3;2*2-12,18-19,30H,1H3;1-6,19H;1-8,19H;2-8H,1H3;2-3,11H,1H3/b;;;;6-3+;8-7+;/t20-,21-,23-,25+,26+;18-,19-,23+,24+;18?,19?,23-,24+;;;;/m111..../s1
• InChIKey: HXTABCWCMALDOJ-WKYWSNBFSA-N
• XLogP: 23.47
• TPSA: 448.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2530.38
LogP ≤ 5	23.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate?

The IUPAC name of 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate (CID 158618915) is 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate.

What is the SMILES notation for 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate?

The canonical SMILES for 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate is CC(=O)c1ncc(Cl)cc1O.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.O=C(/C=C/c1ccc(Br)cc1)c1ncc(Cl)cc1O.O=c1c(O)c(-c2ccc(Br)cc2)oc2cc(Cl)cnc12.[C-]#[N+]c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1.

What is the InChIKey of 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate?

The InChIKey is HXTABCWCMALDOJ-WKYWSNBFSA-N. The full InChI is InChI=1S/C26H22ClN3O4.2C24H17BrClNO5.C14H7BrClNO3.C14H9BrClNO2.C10H10O2.C7H6ClNO2/c1-28-18-11-9-16(10-12-18)26-21(15-7-5-4-6-8-15)20(24(32)30(2)3)23(31)25(26,33)22-19(34-26)13-17(27)14-29-22;1-31-22(29)18-19(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(30,21(18)28)20-17(32-24)11-16(26)12-27-20;1-31-21(28)19-18(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)22(29)23(19,30)20-17(32-24)11-16(26)12-27-20;15-8-3-1-7(2-4-8)14-13(19)12(18)11-10(20-14)5-9(16)6-17-11;15-10-4-1-9(2-5-10)3-6-12(18)14-13(19)7-11(16)8-17-14;1-12-10(11)8-7-9-5-3-2-4-6-9;1-4(10)7-6(11)2-5(8)3-9-7/h4-14,20-21,23,31,33H,2-3H3;2*2-12,18-19,30H,1H3;1-6,19H;1-8,19H;2-8H,1H3;2-3,11H,1H3/b;;;;6-3+;8-7+;/t20-,21-,23-,25+,26+;18-,19-,23+,24+;18?,19?,23-,24+;;;;/m111..../s1.

What are the key properties of 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate?

2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate has a molecular weight of 2530.38 g/mol, XLogP of 23.47, 16 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 158618915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).