[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate

C23H15ClFNO3 — CID 7786622

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H15ClFNO3/c24-19-12-16(9-10-20(19)25)26-21(27)13-29-23(28)22-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)22/h1-12H,13H2,(H,26,27)
InChIKeyWDZMMBJTPOCYDR-UHFFFAOYSA-N
MW407.83 g/mol
LogP5.58
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 7786622) has the molecular formula C23H15ClFNO3 and a molecular weight of 407.83 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate
PubChem CID7786622
Molecular FormulaC23H15ClFNO3
Molecular Weight407.83 g/mol
Exact Mass407.07
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H15ClFNO3/c24-19-12-16(9-10-20(19)25)26-21(27)13-29-23(28)22-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)22/h1-12H,13H2,(H,26,27)
InChIKeyWDZMMBJTPOCYDR-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889926
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786473
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573552
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 7857721
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2338296
[2-(3-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515596
[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 23876740

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate (CID 7786622) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate is O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is WDZMMBJTPOCYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO3/c24-19-12-16(9-10-20(19)25)26-21(27)13-29-23(28)22-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)22/h1-12H,13H2,(H,26,27).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 407.83 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 7786622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).