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

C24H19FN2O6 — CID 135157071

IUPACmethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate
SMILESCOC(=O)C(c1cc(F)ccc1OCc1ccccc1)N1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C24H19FN2O6/c1-32-24(29)22(26-13-16-8-5-9-19(27(30)31)21(16)23(26)28)18-12-17(25)10-11-20(18)33-14-15-6-3-2-4-7-15/h2-12,22H,13-14H2,1H3
InChIKeyMGCDPIBLLLWTQM-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.18
Rot. Bonds7

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

methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate (PubChem CID 135157071) has the molecular formula C24H19FN2O6 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate
PubChem CID135157071
Molecular FormulaC24H19FN2O6
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Namemethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate
SMILESCOC(=O)C(c1cc(F)ccc1OCc1ccccc1)N1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C24H19FN2O6/c1-32-24(29)22(26-13-16-8-5-9-19(27(30)31)21(16)23(26)28)18-12-17(25)10-11-20(18)33-14-15-6-3-2-4-7-15/h2-12,22H,13-14H2,1H3
InChIKeyMGCDPIBLLLWTQM-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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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Related Compounds

4-methyl-2-oxo-2H-chromen-6-yl (4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1247393
4-Fluorophenyl 3-(4-nitro-1,3-dioxobenzo[c]azolin-2-yl)propanoate
CID 1180220
3-(4-Difluoromethoxy-3-ethoxy-phenyl)-3-(7-nitro-1-oxo-1,3-dihydro-isoindol-2-yl)-propionic acid methyl ester
CID 10072443
2-[2-[2-(2-Fluorobenzoyl)-4-nitrophenoxy]ethyl]isoindole-1,3-dione
CID 22760038
methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate
CID 135156949
methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate
CID 135157100
methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate
CID 135175154
methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate
CID 135175157
methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate
CID 135175179
2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid
CID 135175180
methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate
CID 140885789
2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide
CID 154399646

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate?
The IUPAC name of methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate (CID 135157071) is methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate?
The canonical SMILES for methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate is COC(=O)C(c1cc(F)ccc1OCc1ccccc1)N1Cc2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate?
The InChIKey is MGCDPIBLLLWTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O6/c1-32-24(29)22(26-13-16-8-5-9-19(27(30)31)21(16)23(26)28)18-12-17(25)10-11-20(18)33-14-15-6-3-2-4-7-15/h2-12,22H,13-14H2,1H3.
What are the key properties of methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate?
methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate has a molecular weight of 450.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate is sourced from PubChem (CID 135157071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).