(4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C17H11FN2O6 — CID 1180220

IUPAC(4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc(F)cc1
InChIInChI=1S/C17H11FN2O6/c18-10-4-6-11(7-5-10)26-14(21)8-9-19-16(22)12-2-1-3-13(20(24)25)15(12)17(19)23/h1-7H,8-9H2
InChIKeyNQFUDPLJNXNPAP-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.33
Rot. Bonds5

About (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

(4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 1180220) has the molecular formula C17H11FN2O6 and a molecular weight of 358.28 g/mol. Its IUPAC name is (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID1180220
Molecular FormulaC17H11FN2O6
Molecular Weight358.28 g/mol
Exact Mass358.06
IUPAC Name(4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc(F)cc1
InChIInChI=1S/C17H11FN2O6/c18-10-4-6-11(7-5-10)26-14(21)8-9-19-16(22)12-2-1-3-13(20(24)25)15(12)17(19)23/h1-7H,8-9H2
InChIKeyNQFUDPLJNXNPAP-UHFFFAOYSA-N
XLogP2.33
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.33
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1359284
4-Amino-2-[2-(2-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2092383
4-Amino-2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2105774
2-[(4-Methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16797324
2-(2-{2-nitro-4-methylphenoxy}ethyl)-1H-isoindole-1,3(2H)-dione
CID 824082
4-methyl-2-oxo-2H-chromen-6-yl (4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1247393
N-(2-methoxyphenyl)-6-(4-nitro-1,3-dioxobenzo[c]azolidin-2-yl)hexanamide
CID 1591181
2-{5-[Ethyl-(2-methoxy-benzyl)-amino]-pentyl}-5-nitro-isoindole-1,3-dione
CID 14985640
2-[10-[4-Nitro-3-(trifluoromethyl)phenoxy]decyl]isoindole-1,3-dione
CID 49863983
2-[10-(4-Nitrophenoxy)decyl]isoindole-1,3-dione
CID 49864000
N-(3-Methoxy-phenyl)-3-(4-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 1115316
N-(4-Ethoxy-phenyl)-3-(4-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 1115318

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 1180220) is (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NQFUDPLJNXNPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O6/c18-10-4-6-11(7-5-10)26-14(21)8-9-19-16(22)12-2-1-3-13(20(24)25)15(12)17(19)23/h1-7H,8-9H2.
What are the key properties of (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
(4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 358.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 1180220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).