1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C32H43FN2O5 — CID 143535348

About 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 143535348) has the molecular formula C32H43FN2O5 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
• PubChem CID: 143535348
• Molecular Formula: C32H43FN2O5
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.32
• IUPAC Name: 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C2CCCOCCC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H43FN2O5/c1-7-39-26-17-22-18-35(31(34)27(22)28(33)30(26)40-8-2)19-25(36)21-15-23(20-11-9-13-38-14-10-12-20)29(37-6)24(16-21)32(3,4)5/h15-17,20,34H,7-14,18-19H2,1-6H3/b34-31-
• InChIKey: ANTXBJQVAKJNBW-NMSHJFGGSA-N
• XLogP: 6.63
• TPSA: 81.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

The IUPAC name of 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 143535348) is 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

What is the SMILES notation for 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

The canonical SMILES for 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C2CCCOCCC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

The InChIKey is ANTXBJQVAKJNBW-NMSHJFGGSA-N. The full InChI is InChI=1S/C32H43FN2O5/c1-7-39-26-17-22-18-35(31(34)27(22)28(33)30(26)40-8-2)19-25(36)21-15-23(20-11-9-13-38-14-10-12-20)29(37-6)24(16-21)32(3,4)5/h15-17,20,34H,7-14,18-19H2,1-6H3/b34-31-.

What are the key properties of 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 554.70 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-4-methoxy-5-(oxocan-5-yl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 143535348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).