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

C22H12Cl2FNO3 — CID 122452015

IUPAC4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3c(Cl)cccc3Cl)c3c(F)cccc32)cc1
InChIInChI=1S/C22H12Cl2FNO3/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+
InChIKeyYPAJDFNZICEWKE-RVDMUPIBSA-N
MW428.25 g/mol
LogP6.05
Rot. Bonds3

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

4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid (PubChem CID 122452015) has the molecular formula C22H12Cl2FNO3 and a molecular weight of 428.25 g/mol. Its IUPAC name is 4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid
PubChem CID122452015
Molecular FormulaC22H12Cl2FNO3
Molecular Weight428.25 g/mol
Exact Mass427.02
IUPAC Name4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3c(Cl)cccc3Cl)c3c(F)cccc32)cc1
InChIInChI=1S/C22H12Cl2FNO3/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+
InChIKeyYPAJDFNZICEWKE-RVDMUPIBSA-N
XLogP6.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 56.05
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-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid?
The IUPAC name of 4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid (CID 122452015) is 4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid?
The canonical SMILES for 4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3c(Cl)cccc3Cl)c3c(F)cccc32)cc1.
What is the InChIKey of 4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid?
The InChIKey is YPAJDFNZICEWKE-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H12Cl2FNO3/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-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid?
4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid has a molecular weight of 428.25 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[(2,6-dichlorophenyl)methylidene]-4-fluoro-2-oxoindol-1-yl]benzoic acid is sourced from PubChem (CID 122452015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).