1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone

C30H41ClFN3O6 — CID 71177909

About 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone

1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone (PubChem CID 71177909) has the molecular formula C30H41ClFN3O6 and a molecular weight of 594.12 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone
• PubChem CID: 71177909
• Molecular Formula: C30H41ClFN3O6
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.27
• IUPAC Name: 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone
• SMILES: CCOc1cc2c(c(F)c1OCC)C(=NCl)N(CC(=O)c1cc(N(CCO)CCOC)c(OC)c(C(C)(C)C)c1)C2
• InChI: InChI=1S/C30H41ClFN3O6/c1-8-40-24-16-20-17-35(29(33-31)25(20)26(32)28(24)41-9-2)18-23(37)19-14-21(30(3,4)5)27(39-7)22(15-19)34(10-12-36)11-13-38-6/h14-16,36H,8-13,17-18H2,1-7H3
• InChIKey: LIOYLSLOLRAIJN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 93.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone?

The IUPAC name of 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone (CID 71177909) is 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone.

What is the SMILES notation for 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone?

The canonical SMILES for 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone is CCOc1cc2c(c(F)c1OCC)C(=NCl)N(CC(=O)c1cc(N(CCO)CCOC)c(OC)c(C(C)(C)C)c1)C2.

What is the InChIKey of 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone?

The InChIKey is LIOYLSLOLRAIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClFN3O6/c1-8-40-24-16-20-17-35(29(33-31)25(20)26(32)28(24)41-9-2)18-23(37)19-14-21(30(3,4)5)27(39-7)22(15-19)34(10-12-36)11-13-38-6/h14-16,36H,8-13,17-18H2,1-7H3.

What are the key properties of 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone?

1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone has a molecular weight of 594.12 g/mol, XLogP of 4.97, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 71177909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).