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

C28H23FN2O5 — CID 90691684

IUPAC7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(CCOc3ccc(F)cc3)CC2O)c2ccccc12
InChIInChI=1S/C28H23FN2O5/c1-27-22(32)15-28(36-27,13-14-35-17-9-7-16(29)8-10-17)24-23(27)25(33)31(26(24)34)21-12-11-20(30-2)18-5-3-4-6-19(18)21/h3-12,22,32-34H,13-15H2,1H3
InChIKeyQXLSCZDOFRUFOW-UHFFFAOYSA-N
MW486.50 g/mol
LogP5.41
Rot. Bonds5

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

7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90691684) has the molecular formula C28H23FN2O5 and a molecular weight of 486.50 g/mol. Its IUPAC name is 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90691684
Molecular FormulaC28H23FN2O5
Molecular Weight486.50 g/mol
Exact Mass486.16
IUPAC Name7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(CCOc3ccc(F)cc3)CC2O)c2ccccc12
InChIInChI=1S/C28H23FN2O5/c1-27-22(32)15-28(36-27,13-14-35-17-9-7-16(29)8-10-17)24-23(27)25(33)31(26(24)34)21-12-11-20(30-2)18-5-3-4-6-19(18)21/h3-12,22,32-34H,13-15H2,1H3
InChIKeyQXLSCZDOFRUFOW-UHFFFAOYSA-N
XLogP5.41
TPSA88.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90691684) is 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(CCOc3ccc(F)cc3)CC2O)c2ccccc12.
What is the InChIKey of 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is QXLSCZDOFRUFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O5/c1-27-22(32)15-28(36-27,13-14-35-17-9-7-16(29)8-10-17)24-23(27)25(33)31(26(24)34)21-12-11-20(30-2)18-5-3-4-6-19(18)21/h3-12,22,32-34H,13-15H2,1H3.
What are the key properties of 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 486.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90691684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).