2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid

C17H12FN3O6 — CID 18468166

IUPAC2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
SMILESN#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F
InChIInChI=1S/C17H12FN3O6/c18-14-6-15(27-9-16(22)23)13(5-11(14)7-19)17(24)20-8-10-2-1-3-12(4-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)
InChIKeyVCRJGDMIXXMMSM-UHFFFAOYSA-N
MW373.30 g/mol
LogP2.00
Rot. Bonds7

About 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid

2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid (PubChem CID 18468166) has the molecular formula C17H12FN3O6 and a molecular weight of 373.30 g/mol. Its IUPAC name is 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
PubChem CID18468166
Molecular FormulaC17H12FN3O6
Molecular Weight373.30 g/mol
Exact Mass373.07
IUPAC Name2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
SMILESN#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F
InChIInChI=1S/C17H12FN3O6/c18-14-6-15(27-9-16(22)23)13(5-11(14)7-19)17(24)20-8-10-2-1-3-12(4-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)
InChIKeyVCRJGDMIXXMMSM-UHFFFAOYSA-N
XLogP2.00
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
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 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid (CID 18468166) is 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid is N#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F.
What is the InChIKey of 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is VCRJGDMIXXMMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O6/c18-14-6-15(27-9-16(22)23)13(5-11(14)7-19)17(24)20-8-10-2-1-3-12(4-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23).
What are the key properties of 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid?
2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 373.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 18468166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).