[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride

C27H35ClFN3O5 — CID 87843235

About [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride

[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride (PubChem CID 87843235) has the molecular formula C27H35ClFN3O5 and a molecular weight of 536.04 g/mol. Its IUPAC name is [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride.

Molecular Properties

• Compound Name: [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride
• PubChem CID: 87843235
• Molecular Formula: C27H35ClFN3O5
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.22
• IUPAC Name: [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride
• SMILES: Cl.[H]/N=C1/c2cc(NC(=O)O)c(OCC)c(F)c2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C27H34FN3O5.ClH/c1-8-36-23-19(30-25(34)35)11-15-16(21(23)28)12-31(24(15)29)13-20(32)14-9-17(26(2,3)4)22(33)18(10-14)27(5,6)7;/h9-11,29-30,33H,8,12-13H2,1-7H3,(H,34,35);1H/b29-24-
• InChIKey: AECLRDADMUBDNL-PSVMXRHTSA-N
• XLogP: 6.06
• TPSA: 122.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
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 [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride?

The IUPAC name of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride (CID 87843235) is [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride.

What is the SMILES notation for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride?

The canonical SMILES for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride is Cl.[H]/N=C1/c2cc(NC(=O)O)c(OCC)c(F)c2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride?

The InChIKey is AECLRDADMUBDNL-PSVMXRHTSA-N. The full InChI is InChI=1S/C27H34FN3O5.ClH/c1-8-36-23-19(30-25(34)35)11-15-16(21(23)28)12-31(24(15)29)13-20(32)14-9-17(26(2,3)4)22(33)18(10-14)27(5,6)7;/h9-11,29-30,33H,8,12-13H2,1-7H3,(H,34,35);1H/b29-24-;.

What are the key properties of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride?

[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride has a molecular weight of 536.04 g/mol, XLogP of 6.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 87843235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).