methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate

C24H19FN2O6 — CID 140885789

IUPACmethyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)c2c(cccc2[N+](=O)[O-])C1c1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C24H19FN2O6/c1-32-21(28)13-26-23(17-8-5-9-19(27(30)31)22(17)24(26)29)18-12-16(25)10-11-20(18)33-14-15-6-3-2-4-7-15/h2-12,23H,13-14H2,1H3
InChIKeyLKLIVCYIBDXQST-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.03
Rot. Bonds7

About methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate

methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate (PubChem CID 140885789) has the molecular formula C24H19FN2O6 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate
PubChem CID140885789
Molecular FormulaC24H19FN2O6
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Namemethyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)c2c(cccc2[N+](=O)[O-])C1c1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C24H19FN2O6/c1-32-21(28)13-26-23(17-8-5-9-19(27(30)31)22(17)24(26)29)18-12-16(25)10-11-20(18)33-14-15-6-3-2-4-7-15/h2-12,23H,13-14H2,1H3
InChIKeyLKLIVCYIBDXQST-UHFFFAOYSA-N
XLogP4.03
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate?
The IUPAC name of methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate (CID 140885789) is methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate is COC(=O)CN1C(=O)c2c(cccc2[N+](=O)[O-])C1c1cc(F)ccc1OCc1ccccc1.
What is the InChIKey of methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate?
The InChIKey is LKLIVCYIBDXQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O6/c1-32-21(28)13-26-23(17-8-5-9-19(27(30)31)22(17)24(26)29)18-12-16(25)10-11-20(18)33-14-15-6-3-2-4-7-15/h2-12,23H,13-14H2,1H3.
What are the key properties of methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate?
methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate has a molecular weight of 450.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 140885789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).