(5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C28H25FN2O7 — CID 90747164

IUPAC(5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESCC(COc1ccc(F)cc1)C12C[C@@H](O)C(C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C28H25FN2O7/c1-15(14-37-17-9-7-16(29)8-10-17)28-13-22(32)27(2,38-28)23-24(28)26(34)30(25(23)33)20-11-12-21(31(35)36)19-6-4-3-5-18(19)20/h3-12,15,22,32-34H,13-14H2,1-2H3/t15?,22-,27?,28?/m1/s1
InChIKeyXRNNCPRDOQFLSE-QXZKOEEHSA-N
MW520.51 g/mol
LogP5.01
Rot. Bonds6

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

(5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90747164) has the molecular formula C28H25FN2O7 and a molecular weight of 520.51 g/mol. Its IUPAC name is (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90747164
Molecular FormulaC28H25FN2O7
Molecular Weight520.51 g/mol
Exact Mass520.16
IUPAC Name(5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESCC(COc1ccc(F)cc1)C12C[C@@H](O)C(C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C28H25FN2O7/c1-15(14-37-17-9-7-16(29)8-10-17)28-13-22(32)27(2,38-28)23-24(28)26(34)30(25(23)33)20-11-12-21(31(35)36)19-6-4-3-5-18(19)20/h3-12,15,22,32-34H,13-14H2,1-2H3/t15?,22-,27?,28?/m1/s1
InChIKeyXRNNCPRDOQFLSE-QXZKOEEHSA-N
XLogP5.01
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90747164) is (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is CC(COc1ccc(F)cc1)C12C[C@@H](O)C(C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O.
What is the InChIKey of (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is XRNNCPRDOQFLSE-QXZKOEEHSA-N. The full InChI is InChI=1S/C28H25FN2O7/c1-15(14-37-17-9-7-16(29)8-10-17)28-13-22(32)27(2,38-28)23-24(28)26(34)30(25(23)33)20-11-12-21(31(35)36)19-6-4-3-5-18(19)20/h3-12,15,22,32-34H,13-14H2,1-2H3/t15?,22-,27?,28?/m1/s1.
What are the key properties of (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 520.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90747164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).