[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate

C21H16ClFN2O3 — CID 7857721

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H16ClFN2O3/c22-17-12-15(10-11-18(17)23)25-20(26)13-28-21(27)16-8-4-5-9-19(16)24-14-6-2-1-3-7-14/h1-12,24H,13H2,(H,25,26)
InChIKeyFPGMVVMORSQUAB-UHFFFAOYSA-N
MW398.82 g/mol
LogP5.02
Rot. Bonds6

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate (PubChem CID 7857721) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
PubChem CID7857721
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H16ClFN2O3/c22-17-12-15(10-11-18(17)23)25-20(26)13-28-21(27)16-8-4-5-9-19(16)24-14-6-2-1-3-7-14/h1-12,24H,13H2,(H,25,26)
InChIKeyFPGMVVMORSQUAB-UHFFFAOYSA-N
XLogP5.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.82
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3694895
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3287934
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
CID 4791061
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149287
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471922
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786622
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671109

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate (CID 7857721) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate is O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate?
The InChIKey is FPGMVVMORSQUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c22-17-12-15(10-11-18(17)23)25-20(26)13-28-21(27)16-8-4-5-9-19(16)24-14-6-2-1-3-7-14/h1-12,24H,13H2,(H,25,26).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate has a molecular weight of 398.82 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate is sourced from PubChem (CID 7857721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).