4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid

C22H12ClF2NO3 — CID 122452025

IUPAC4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3c(F)cccc3Cl)c3c(F)cccc32)cc1
InChIInChI=1S/C22H12ClF2NO3/c23-16-3-1-4-17(24)14(16)11-15-20-18(25)5-2-6-19(20)26(21(15)27)13-9-7-12(8-10-13)22(28)29/h1-11H,(H,28,29)/b15-11+
InChIKeyQFNXRQFHFGFQNQ-RVDMUPIBSA-N
MW411.79 g/mol
LogP5.54
Rot. Bonds3

About 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid

4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid (PubChem CID 122452025) has the molecular formula C22H12ClF2NO3 and a molecular weight of 411.79 g/mol. Its IUPAC name is 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid
PubChem CID122452025
Molecular FormulaC22H12ClF2NO3
Molecular Weight411.79 g/mol
Exact Mass411.05
IUPAC Name4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3c(F)cccc3Cl)c3c(F)cccc32)cc1
InChIInChI=1S/C22H12ClF2NO3/c23-16-3-1-4-17(24)14(16)11-15-20-18(25)5-2-6-19(20)26(21(15)27)13-9-7-12(8-10-13)22(28)29/h1-11H,(H,28,29)/b15-11+
InChIKeyQFNXRQFHFGFQNQ-RVDMUPIBSA-N
XLogP5.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.79
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid?
The IUPAC name of 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid (CID 122452025) is 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid?
The canonical SMILES for 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3c(F)cccc3Cl)c3c(F)cccc32)cc1.
What is the InChIKey of 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid?
The InChIKey is QFNXRQFHFGFQNQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H12ClF2NO3/c23-16-3-1-4-17(24)14(16)11-15-20-18(25)5-2-6-19(20)26(21(15)27)13-9-7-12(8-10-13)22(28)29/h1-11H,(H,28,29)/b15-11+.
What are the key properties of 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid?
4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid has a molecular weight of 411.79 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid is sourced from PubChem (CID 122452025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).