[2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene

C111H89Br4N3O19 — CID 160599132

About [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene

[2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene (PubChem CID 160599132) has the molecular formula C111H89Br4N3O19 and a molecular weight of 2088.55 g/mol. Its IUPAC name is [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene
• PubChem CID: 160599132
• Molecular Formula: C111H89Br4N3O19
• Molecular Weight: 2088.55 g/mol
• Exact Mass: 2083.28
• IUPAC Name: [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene
• SMILES: C=C.C=CC(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O.C=CC(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(OC(C)=O)C3=O.C=Cc1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C(C)C5)[nH]1.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O
• InChI: InChI=1S/C25H19N3O.C24H20O7.C22H17BrO5.C19H14Br2O3.C19H15BrO3.C2H4/c1-3-25-26-12-23(28-25)16-4-6-18-17(9-16)13-29-24-11-19-15(10-21(18)24)5-7-22-20(19)8-14(2)27-22;1-3-23(27)30-12-20(26)15-4-6-17-16(8-15)11-29-22-10-18-14(9-19(17)22)5-7-21(24(18)28)31-13(2)25;1-2-21(25)28-11-19(24)13-3-5-15-14(7-13)10-27-20-9-16-12(8-17(15)20)4-6-18(23)22(16)26;20-8-17(22)11-1-3-13-12(5-11)9-24-18-7-14-10(6-15(13)18)2-4-16(21)19(14)23;20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21;1-2/h3-7,9-12H,1,8,13H2,2H3,(H,26,28);3-4,6,8-10,21H,1,5,7,11-12H2,2H3;2-3,5,7-9,18H,1,4,6,10-11H2;1,3,5-7,16H,2,4,8-9H2;4-8H,1-3,9-10H2;1-2H2
• InChIKey: REAQEMGFEOWZEY-UHFFFAOYSA-N
• XLogP: 23.21
• TPSA: 302.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2088.55
LogP ≤ 5	23.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene?

The IUPAC name of [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene (CID 160599132) is [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene.

What is the SMILES notation for [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene?

The canonical SMILES for [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene is C=C.C=CC(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O.C=CC(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(OC(C)=O)C3=O.C=Cc1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C(C)C5)[nH]1.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O.

What is the InChIKey of [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene?

The InChIKey is REAQEMGFEOWZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O.C24H20O7.C22H17BrO5.C19H14Br2O3.C19H15BrO3.C2H4/c1-3-25-26-12-23(28-25)16-4-6-18-17(9-16)13-29-24-11-19-15(10-21(18)24)5-7-22-20(19)8-14(2)27-22;1-3-23(27)30-12-20(26)15-4-6-17-16(8-15)11-29-22-10-18-14(9-19(17)22)5-7-21(24(18)28)31-13(2)25;1-2-21(25)28-11-19(24)13-3-5-15-14(7-13)10-27-20-9-16-12(8-17(15)20)4-6-18(23)22(16)26;20-8-17(22)11-1-3-13-12(5-11)9-24-18-7-14-10(6-15(13)18)2-4-16(21)19(14)23;20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21;1-2/h3-7,9-12H,1,8,13H2,2H3,(H,26,28);3-4,6,8-10,21H,1,5,7,11-12H2,2H3;2-3,5,7-9,18H,1,4,6,10-11H2;1,3,5-7,16H,2,4,8-9H2;4-8H,1-3,9-10H2;1-2H2.

What are the key properties of [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene?

[2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene has a molecular weight of 2088.55 g/mol, XLogP of 23.21, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(9-acetyloxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] prop-2-enoate;ethene;17-(2-ethenyl-1H-imidazol-5-yl)-6-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 160599132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).