[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one

C49H42F2INO10 — CID 157221281

About [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one

[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one (PubChem CID 157221281) has the molecular formula C49H42F2INO10 and a molecular weight of 969.77 g/mol. Its IUPAC name is [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one.

Molecular Properties

• Compound Name: [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
• PubChem CID: 157221281
• Molecular Formula: C49H42F2INO10
• Molecular Weight: 969.77 g/mol
• Exact Mass: 969.18
• IUPAC Name: [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
• SMILES: CCOc1cc(-c2c3n(c4c(=O)oc5ccc(F)cc5c24)CCc2cc(OC)c(OC)cc2-3)ccc1OC.CCOc1cc(C#Cc2ccc(F)cc2OC(=O)CI)ccc1OC
• InChI: InChI=1S/C30H26FNO6.C19H16FIO4/c1-5-37-25-13-17(6-8-22(25)34-2)26-27-20-14-18(31)7-9-21(20)38-30(33)29(27)32-11-10-16-12-23(35-3)24(36-4)15-19(16)28(26)32;1-3-24-18-10-13(5-9-16(18)23-2)4-6-14-7-8-15(20)11-17(14)25-19(22)12-21/h6-9,12-15H,5,10-11H2,1-4H3;5,7-11H,3,12H2,1-2H3
• InChIKey: ATACDORLBZVSES-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 116.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.77
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one?

The IUPAC name of [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one (CID 157221281) is [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one.

What is the SMILES notation for [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one?

The canonical SMILES for [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one is CCOc1cc(-c2c3n(c4c(=O)oc5ccc(F)cc5c24)CCc2cc(OC)c(OC)cc2-3)ccc1OC.CCOc1cc(C#Cc2ccc(F)cc2OC(=O)CI)ccc1OC.

What is the InChIKey of [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one?

The InChIKey is ATACDORLBZVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO6.C19H16FIO4/c1-5-37-25-13-17(6-8-22(25)34-2)26-27-20-14-18(31)7-9-21(20)38-30(33)29(27)32-11-10-16-12-23(35-3)24(36-4)15-19(16)28(26)32;1-3-24-18-10-13(5-9-16(18)23-2)4-6-14-7-8-15(20)11-17(14)25-19(22)12-21/h6-9,12-15H,5,10-11H2,1-4H3;5,7-11H,3,12H2,1-2H3.

What are the key properties of [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one?

[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one has a molecular weight of 969.77 g/mol, XLogP of 10.17, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one is sourced from PubChem (CID 157221281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).