2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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

C118H106Br5N5O22 — CID 158007987

About 2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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 158007987) has the molecular formula C118H106Br5N5O22 and a molecular weight of 2345.68 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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: 158007987
• Molecular Formula: C118H106Br5N5O22
• Molecular Weight: 2345.68 g/mol
• Exact Mass: 2339.32
• IUPAC Name: 2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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: C.C.C.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(C)cnc3[C@@]1(O)C2=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(C)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(C)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.Cc1cnc(C(=O)/C=C/c2ccc(Br)cc2)c(O)c1.Cc1cnc2c(=O)c(O)c(-c3ccc(Br)cc3)oc2c1
• InChI: InChI=1S/C25H22BrNO5.2C25H20BrNO5.C15H10BrNO3.C15H12BrNO2.C10H10O2.3CH4/c2*1-14-12-18-21(27-13-14)24(30)22(28)19(23(29)31-2)20(15-6-4-3-5-7-15)25(24,32-18)16-8-10-17(26)11-9-16;1-14-12-18-21(27-13-14)24(30)20(22(28)31-2)19(15-6-4-3-5-7-15)25(32-18,23(24)29)16-8-10-17(26)11-9-16;1-8-6-11-12(17-7-8)13(18)14(19)15(20-11)9-2-4-10(16)5-3-9;1-10-8-14(19)15(17-9-10)13(18)7-4-11-2-5-12(16)6-3-11;1-12-10(11)8-7-9-5-3-2-4-6-9;;;/h3-13,19-20,22,28,30H,1-2H3;2*3-13,19-20,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;3*1H4/b;;;;7-4+;8-7+;;;/t19-,20-,22-,24+,25+;19-,20-,24+,25+;19?,20?,24-,25+;;;;;;/m111....../s1
• InChIKey: FENJNWNHOFOENX-QZRUMTMKSA-N
• XLogP: 22.31
• TPSA: 400.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.68
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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 158007987) is 2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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 C.C.C.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(C)cnc3[C@@]1(O)C2=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(C)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(C)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.Cc1cnc(C(=O)/C=C/c2ccc(Br)cc2)c(O)c1.Cc1cnc2c(=O)c(O)c(-c3ccc(Br)cc3)oc2c1.

What is the InChIKey of 2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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 FENJNWNHOFOENX-QZRUMTMKSA-N. The full InChI is InChI=1S/C25H22BrNO5.2C25H20BrNO5.C15H10BrNO3.C15H12BrNO2.C10H10O2.3CH4/c2*1-14-12-18-21(27-13-14)24(30)22(28)19(23(29)31-2)20(15-6-4-3-5-7-15)25(24,32-18)16-8-10-17(26)11-9-16;1-14-12-18-21(27-13-14)24(30)20(22(28)31-2)19(15-6-4-3-5-7-15)25(32-18,23(24)29)16-8-10-17(26)11-9-16;1-8-6-11-12(17-7-8)13(18)14(19)15(20-11)9-2-4-10(16)5-3-9;1-10-8-14(19)15(17-9-10)13(18)7-4-11-2-5-12(16)6-3-11;1-12-10(11)8-7-9-5-3-2-4-6-9;;;/h3-13,19-20,22,28,30H,1-2H3;2*3-13,19-20,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;3*1H4/b;;;;7-4+;8-7+;;;/t19-,20-,22-,24+,25+;19-,20-,24+,25+;19?,20?,24-,25+;;;;;;/m111....../s1.

What are the key properties of 2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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 2345.68 g/mol, XLogP of 22.31, 15 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-3-hydroxy-7-methylpyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(3-hydroxy-5-methyl-2-pyridinyl)prop-2-en-1-one;methane;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methyl-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)-2-hydroxy-10-methyl-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 158007987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).