2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid

C30H36FN3O7 — CID 67139324

About 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid (PubChem CID 67139324) has the molecular formula C30H36FN3O7 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid
• PubChem CID: 67139324
• Molecular Formula: C30H36FN3O7
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.25
• IUPAC Name: 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid
• SMILES: [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)CCc1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H36FN3O7/c1-30(2,3)21-12-18(13-23(40-11-7-6-10-32)27(21)41-17-24(36)37)8-9-20(35)16-34-15-19-14-22(38-4)28(39-5)26(31)25(19)29(34)33/h12-14,33H,6-9,11,15-17H2,1-5H3,(H,36,37)/b33-29-
• InChIKey: JYCXAEXAEZIVSS-IYOYZZHUSA-N
• XLogP: 4.63
• TPSA: 142.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid (CID 67139324) is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)CCc1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid?

The InChIKey is JYCXAEXAEZIVSS-IYOYZZHUSA-N. The full InChI is InChI=1S/C30H36FN3O7/c1-30(2,3)21-12-18(13-23(40-11-7-6-10-32)27(21)41-17-24(36)37)8-9-20(35)16-34-15-19-14-22(38-4)28(39-5)26(31)25(19)29(34)33/h12-14,33H,6-9,11,15-17H2,1-5H3,(H,36,37)/b33-29-.

What are the key properties of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid?

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid has a molecular weight of 569.63 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid is sourced from PubChem (CID 67139324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).