2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid

C17H11ClFNO6 — CID 87246356

IUPAC2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1OC(c1ccccc1F)C(Cl)([N+](=O)[O-])C2=O
InChIInChI=1S/C17H11ClFNO6/c18-17(20(24)25)15(23)11-6-3-4-9(8-13(21)22)14(11)26-16(17)10-5-1-2-7-12(10)19/h1-7,16H,8H2,(H,21,22)
InChIKeyCQJNDFRFRHHVLS-UHFFFAOYSA-N
MW379.73 g/mol
LogP2.98
Rot. Bonds4

About 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid

2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid (PubChem CID 87246356) has the molecular formula C17H11ClFNO6 and a molecular weight of 379.73 g/mol. Its IUPAC name is 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid
PubChem CID87246356
Molecular FormulaC17H11ClFNO6
Molecular Weight379.73 g/mol
Exact Mass379.03
IUPAC Name2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1OC(c1ccccc1F)C(Cl)([N+](=O)[O-])C2=O
InChIInChI=1S/C17H11ClFNO6/c18-17(20(24)25)15(23)11-6-3-4-9(8-13(21)22)14(11)26-16(17)10-5-1-2-7-12(10)19/h1-7,16H,8H2,(H,21,22)
InChIKeyCQJNDFRFRHHVLS-UHFFFAOYSA-N
XLogP2.98
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid?
The IUPAC name of 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid (CID 87246356) is 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid is O=C(O)Cc1cccc2c1OC(c1ccccc1F)C(Cl)([N+](=O)[O-])C2=O.
What is the InChIKey of 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid?
The InChIKey is CQJNDFRFRHHVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO6/c18-17(20(24)25)15(23)11-6-3-4-9(8-13(21)22)14(11)26-16(17)10-5-1-2-7-12(10)19/h1-7,16H,8H2,(H,21,22).
What are the key properties of 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid?
2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid has a molecular weight of 379.73 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(2-fluorophenyl)-3-nitro-4-oxo-2H-chromen-8-yl]acetic acid is sourced from PubChem (CID 87246356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).