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

C15H12ClFN2O3 — CID 7781191

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H12ClFN2O3/c16-12-7-11(5-6-13(12)17)19-14(20)8-22-15(21)9-1-3-10(18)4-2-9/h1-7H,8,18H2,(H,19,20)
InChIKeyXFZXQJULVRLZSZ-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.86
Rot. Bonds4

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 7781191) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
PubChem CID7781191
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H12ClFN2O3/c16-12-7-11(5-6-13(12)17)19-14(20)8-22-15(21)9-1-3-10(18)4-2-9/h1-7H,8,18H2,(H,19,20)
InChIKeyXFZXQJULVRLZSZ-UHFFFAOYSA-N
XLogP2.86
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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] 4-amino-3-nitrobenzoate
CID 7781603
5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid
CID 23887618
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2338296
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417355
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149287
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate (CID 7781191) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is XFZXQJULVRLZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c16-12-7-11(5-6-13(12)17)19-14(20)8-22-15(21)9-1-3-10(18)4-2-9/h1-7H,8,18H2,(H,19,20).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 322.72 g/mol, XLogP of 2.86, 4 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] 4-aminobenzoate is sourced from PubChem (CID 7781191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).