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

C24H23FN4O5 — CID 54484629

IUPACmethyl 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4CCCCC4C3=O)cc21
InChIInChI=1S/C24H23FN4O5/c1-13(24(32)33-2)34-21-10-6-5-9-18(21)29-20-12-19(16(25)11-17(20)26-27-29)28-22(30)14-7-3-4-8-15(14)23(28)31/h5-6,9-15H,3-4,7-8H2,1-2H3
InChIKeyXRLCVVPVHOEERE-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.18
Rot. Bonds5

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

methyl 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate (PubChem CID 54484629) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is methyl 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
PubChem CID54484629
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Namemethyl 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4CCCCC4C3=O)cc21
InChIInChI=1S/C24H23FN4O5/c1-13(24(32)33-2)34-21-10-6-5-9-18(21)29-20-12-19(16(25)11-17(20)26-27-29)28-22(30)14-7-3-4-8-15(14)23(28)31/h5-6,9-15H,3-4,7-8H2,1-2H3
InChIKeyXRLCVVPVHOEERE-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-[2-[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-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate (CID 54484629) is methyl 2-[2-[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-[2-[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-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate is COC(=O)C(C)Oc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4CCCCC4C3=O)cc21.
What is the InChIKey of methyl 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
The InChIKey is XRLCVVPVHOEERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-13(24(32)33-2)34-21-10-6-5-9-18(21)29-20-12-19(16(25)11-17(20)26-27-29)28-22(30)14-7-3-4-8-15(14)23(28)31/h5-6,9-15H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
methyl 2-[2-[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-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate is sourced from PubChem (CID 54484629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).