4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C28H23FN2O4 — CID 90770372

IUPAC4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCOc4cccc(F)c4)CCC3(C)O2)c2ccccc12
InChIInChI=1S/C28H23FN2O4/c1-27-12-13-28(35-27,14-15-34-18-7-5-6-17(29)16-18)24-23(27)25(32)31(26(24)33)22-11-10-21(30-2)19-8-3-4-9-20(19)22/h3-11,16,32-33H,12-15H2,1H3
InChIKeyAZCJADMKKNVIQS-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.44
Rot. Bonds5

About 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90770372) has the molecular formula C28H23FN2O4 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90770372
Molecular FormulaC28H23FN2O4
Molecular Weight470.50 g/mol
Exact Mass470.16
IUPAC Name4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCOc4cccc(F)c4)CCC3(C)O2)c2ccccc12
InChIInChI=1S/C28H23FN2O4/c1-27-12-13-28(35-27,14-15-34-18-7-5-6-17(29)16-18)24-23(27)25(32)31(26(24)33)22-11-10-21(30-2)19-8-3-4-9-20(19)22/h3-11,16,32-33H,12-15H2,1H3
InChIKeyAZCJADMKKNVIQS-UHFFFAOYSA-N
XLogP6.44
TPSA68.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90770372) is 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCOc4cccc(F)c4)CCC3(C)O2)c2ccccc12.
What is the InChIKey of 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is AZCJADMKKNVIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O4/c1-27-12-13-28(35-27,14-15-34-18-7-5-6-17(29)16-18)24-23(27)25(32)31(26(24)33)22-11-10-21(30-2)19-8-3-4-9-20(19)22/h3-11,16,32-33H,12-15H2,1H3.
What are the key properties of 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 470.50 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90770372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).