(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C18H13FN2O7 — CID 7796933

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(COC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1F
InChIInChI=1S/C18H13FN2O7/c1-27-15-5-2-10(6-14(15)19)9-28-16(22)8-20-17(23)12-4-3-11(21(25)26)7-13(12)18(20)24/h2-7H,8-9H2,1H3
InChIKeyJVEDJBALOHTBOL-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.08
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7796933) has the molecular formula C18H13FN2O7 and a molecular weight of 388.31 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID7796933
Molecular FormulaC18H13FN2O7
Molecular Weight388.31 g/mol
Exact Mass388.07
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(COC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1F
InChIInChI=1S/C18H13FN2O7/c1-27-15-5-2-10(6-14(15)19)9-28-16(22)8-20-17(23)12-4-3-11(21(25)26)7-13(12)18(20)24/h2-7H,8-9H2,1H3
InChIKeyJVEDJBALOHTBOL-UHFFFAOYSA-N
XLogP2.08
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 8520452
(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796972
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906738
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 39968781
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 41476438
(3-fluoro-4-methoxyphenyl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691245

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 7796933) is (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is COc1ccc(COC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is JVEDJBALOHTBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O7/c1-27-15-5-2-10(6-14(15)19)9-28-16(22)8-20-17(23)12-4-3-11(21(25)26)7-13(12)18(20)24/h2-7H,8-9H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 388.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7796933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).