2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C57H53FN2O6 — CID 123205422

About 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123205422) has the molecular formula C57H53FN2O6 and a molecular weight of 881.06 g/mol. Its IUPAC name is 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123205422
• Molecular Formula: C57H53FN2O6
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.39
• IUPAC Name: 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCOC(C=CCc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c(F)c2c1)c1c(C)cc2ccc(C)cc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C57H53FN2O6/c1-8-63-43(46-32(3)29-37-14-12-31(2)28-41(37)51(46)40-17-19-45-49-36(23-27-65-45)21-25-60-54(40)49)11-9-10-34-13-15-38-42(30-34)52(58)33(4)47(55(56(61)62)66-57(5,6)7)50(38)39-16-18-44-48-35(22-26-64-44)20-24-59-53(39)48/h9,11-21,24-25,28-30,43,55H,8,10,22-23,26-27H2,1-7H3,(H,61,62)
• InChIKey: VJWQEYIQOYNBCL-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 100.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123205422) is 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOC(C=CCc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c(F)c2c1)c1c(C)cc2ccc(C)cc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VJWQEYIQOYNBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53FN2O6/c1-8-63-43(46-32(3)29-37-14-12-31(2)28-41(37)51(46)40-17-19-45-49-36(23-27-65-45)21-25-60-54(40)49)11-9-10-34-13-15-38-42(30-34)52(58)33(4)47(55(56(61)62)66-57(5,6)7)50(38)39-16-18-44-48-35(22-26-64-44)20-24-59-53(39)48/h9,11-21,24-25,28-30,43,55H,8,10,22-23,26-27H2,1-7H3,(H,61,62).

What are the key properties of 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 881.06 g/mol, XLogP of 13.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-4-ethoxybut-2-enyl]-4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123205422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).