methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate

C24H23FN4O5 — CID 67736682

IUPACmethyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(-n2nnc3cc(F)c(N4C(=O)C5CCCCC5C4=O)cc32)cc1
InChIInChI=1S/C24H23FN4O5/c1-13(24(32)33-2)34-15-9-7-14(8-10-15)29-21-12-20(18(25)11-19(21)26-27-29)28-22(30)16-5-3-4-6-17(16)23(28)31/h7-13,16-17H,3-6H2,1-2H3
InChIKeyOPMWVSJSCFORES-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.18
Rot. Bonds5

About methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate

methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate (PubChem CID 67736682) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
PubChem CID67736682
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Namemethyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(-n2nnc3cc(F)c(N4C(=O)C5CCCCC5C4=O)cc32)cc1
InChIInChI=1S/C24H23FN4O5/c1-13(24(32)33-2)34-15-9-7-14(8-10-15)29-21-12-20(18(25)11-19(21)26-27-29)28-22(30)16-5-3-4-6-17(16)23(28)31/h7-13,16-17H,3-6H2,1-2H3
InChIKeyOPMWVSJSCFORES-UHFFFAOYSA-N
XLogP3.18
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate (CID 67736682) is methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(-n2nnc3cc(F)c(N4C(=O)C5CCCCC5C4=O)cc32)cc1.
What is the InChIKey of methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
The InChIKey is OPMWVSJSCFORES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-13(24(32)33-2)34-15-9-7-14(8-10-15)29-21-12-20(18(25)11-19(21)26-27-29)28-22(30)16-5-3-4-6-17(16)23(28)31/h7-13,16-17H,3-6H2,1-2H3.
What are the key properties of methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate has a molecular weight of 466.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate is sourced from PubChem (CID 67736682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).