2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide

C30H41BrFN3O6 — CID 67139339

About 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide

2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide (PubChem CID 67139339) has the molecular formula C30H41BrFN3O6 and a molecular weight of 638.58 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide
• PubChem CID: 67139339
• Molecular Formula: C30H41BrFN3O6
• Molecular Weight: 638.58 g/mol
• Exact Mass: 637.22
• IUPAC Name: 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N(CC)CC)c(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H40FN3O6.BrH/c1-8-33(9-2)21-13-18(12-20(30(5,6)7)27(21)40-17-24(36)37)22(35)16-34-15-19-14-23(38-10-3)28(39-11-4)26(31)25(19)29(34)32;/h12-14,32H,8-11,15-17H2,1-7H3,(H,36,37);1H/b32-29-
• InChIKey: APSGEVBJEHGZBA-ILHCEFDCSA-N
• XLogP: 5.83
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide?

The IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide (CID 67139339) is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide.

What is the SMILES notation for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide?

The canonical SMILES for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N(CC)CC)c(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide?

The InChIKey is APSGEVBJEHGZBA-ILHCEFDCSA-N. The full InChI is InChI=1S/C30H40FN3O6.BrH/c1-8-33(9-2)21-13-18(12-20(30(5,6)7)27(21)40-17-24(36)37)22(35)16-34-15-19-14-23(38-10-3)28(39-11-4)26(31)25(19)29(34)32;/h12-14,32H,8-11,15-17H2,1-7H3,(H,36,37);1H/b32-29-;.

What are the key properties of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide?

2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide has a molecular weight of 638.58 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide is sourced from PubChem (CID 67139339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).