[2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate

C30H36F3N3O5 — CID 67136764

IUPAC[2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C1/c2cc(OCC)c(C(=O)NC)cc2CN1CC(=O)c1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C30H36F3N3O5/c1-9-40-23-13-18-17(10-19(23)26(38)35-8)14-36(25(18)34)15-22(37)16-11-20(28(2,3)4)24(21(12-16)29(5,6)7)41-27(39)30(31,32)33/h10-13,34H,9,14-15H2,1-8H3,(H,35,38)/b34-25-
InChIKeyMKROZPNBPKOPGK-NQUVTRGKSA-N
MW575.63 g/mol
LogP5.53
Rot. Bonds7

About [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate

[2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 67136764) has the molecular formula C30H36F3N3O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID67136764
Molecular FormulaC30H36F3N3O5
Molecular Weight575.63 g/mol
Exact Mass575.26
IUPAC Name[2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C1/c2cc(OCC)c(C(=O)NC)cc2CN1CC(=O)c1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C30H36F3N3O5/c1-9-40-23-13-18-17(10-19(23)26(38)35-8)14-36(25(18)34)15-22(37)16-11-20(28(2,3)4)24(21(12-16)29(5,6)7)41-27(39)30(31,32)33/h10-13,34H,9,14-15H2,1-8H3,(H,35,38)/b34-25-
InChIKeyMKROZPNBPKOPGK-NQUVTRGKSA-N
XLogP5.53
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate (CID 67136764) is [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate is [H]/N=C1/c2cc(OCC)c(C(=O)NC)cc2CN1CC(=O)c1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is MKROZPNBPKOPGK-NQUVTRGKSA-N. The full InChI is InChI=1S/C30H36F3N3O5/c1-9-40-23-13-18-17(10-19(23)26(38)35-8)14-36(25(18)34)15-22(37)16-11-20(28(2,3)4)24(21(12-16)29(5,6)7)41-27(39)30(31,32)33/h10-13,34H,9,14-15H2,1-8H3,(H,35,38)/b34-25-.
What are the key properties of [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate?
[2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 575.63 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[2-[5-ethoxy-3-imino-6-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67136764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).