2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid

C23H17FN2O6 — CID 174992211

IUPAC2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid
SMILESO=C(O)C(c1cc(F)ccc1OCc1ccccc1)N1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H17FN2O6/c24-16-9-10-19(32-13-14-5-2-1-3-6-14)17(11-16)21(23(28)29)25-12-15-7-4-8-18(26(30)31)20(15)22(25)27/h1-11,21H,12-13H2,(H,28,29)
InChIKeyVQQQOYRDCQSIGL-UHFFFAOYSA-N
MW436.40 g/mol
LogP4.09
Rot. Bonds7

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

2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid (PubChem CID 174992211) has the molecular formula C23H17FN2O6 and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid
PubChem CID174992211
Molecular FormulaC23H17FN2O6
Molecular Weight436.40 g/mol
Exact Mass436.11
IUPAC Name2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid
SMILESO=C(O)C(c1cc(F)ccc1OCc1ccccc1)N1Cc2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H17FN2O6/c24-16-9-10-19(32-13-14-5-2-1-3-6-14)17(11-16)21(23(28)29)25-12-15-7-4-8-18(26(30)31)20(15)22(25)27/h1-11,21H,12-13H2,(H,28,29)
InChIKeyVQQQOYRDCQSIGL-UHFFFAOYSA-N
XLogP4.09
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid?
The IUPAC name of 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid (CID 174992211) is 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid?
The canonical SMILES for 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid is O=C(O)C(c1cc(F)ccc1OCc1ccccc1)N1Cc2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid?
The InChIKey is VQQQOYRDCQSIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O6/c24-16-9-10-19(32-13-14-5-2-1-3-6-14)17(11-16)21(23(28)29)25-12-15-7-4-8-18(26(30)31)20(15)22(25)27/h1-11,21H,12-13H2,(H,28,29).
What are the key properties of 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid?
2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid has a molecular weight of 436.40 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid is sourced from PubChem (CID 174992211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).