1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride

C28H38ClFN2O4 — CID 87283738

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride (PubChem CID 87283738) has the molecular formula C28H38ClFN2O4 and a molecular weight of 521.07 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride
• PubChem CID: 87283738
• Molecular Formula: C28H38ClFN2O4
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.25
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride
• SMILES: Cl.[H]/N=C1/c2c(cc(OCCC)c(OC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H37FN2O4.ClH/c1-9-10-35-21-13-17-14-31(26(30)22(17)23(29)25(21)34-8)15-20(32)16-11-18(27(2,3)4)24(33)19(12-16)28(5,6)7;/h11-13,30,33H,9-10,14-15H2,1-8H3;1H/b30-26-
• InChIKey: ZSKQEXOMXBQWCU-AFCPYBGBSA-N
• XLogP: 6.37
• TPSA: 82.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride (CID 87283738) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride.

What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride?

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride is Cl.[H]/N=C1/c2c(cc(OCCC)c(OC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride?

The InChIKey is ZSKQEXOMXBQWCU-AFCPYBGBSA-N. The full InChI is InChI=1S/C28H37FN2O4.ClH/c1-9-10-35-21-13-17-14-31(26(30)22(17)23(29)25(21)34-8)15-20(32)16-11-18(27(2,3)4)24(33)19(12-16)28(5,6)7;/h11-13,30,33H,9-10,14-15H2,1-8H3;1H/b30-26-;.

What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride?

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride has a molecular weight of 521.07 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 87283738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).