[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate

C23H27ClFNO3 — CID 2338296

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H27ClFNO3/c1-22(2,3)15-9-14(10-16(11-15)23(4,5)6)21(28)29-13-20(27)26-17-7-8-19(25)18(24)12-17/h7-12H,13H2,1-6H3,(H,26,27)
InChIKeyRLVGMGCMJHSWET-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.87
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate (PubChem CID 2338296) has the molecular formula C23H27ClFNO3 and a molecular weight of 419.92 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
PubChem CID2338296
Molecular FormulaC23H27ClFNO3
Molecular Weight419.92 g/mol
Exact Mass419.17
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H27ClFNO3/c1-22(2,3)15-9-14(10-16(11-15)23(4,5)6)21(28)29-13-20(27)26-17-7-8-19(25)18(24)12-17/h7-12H,13H2,1-6H3,(H,26,27)
InChIKeyRLVGMGCMJHSWET-UHFFFAOYSA-N
XLogP5.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate
CID 2334500
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505971
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417355
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567101

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate (CID 2338296) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc(C(C)(C)C)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The InChIKey is RLVGMGCMJHSWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO3/c1-22(2,3)15-9-14(10-16(11-15)23(4,5)6)21(28)29-13-20(27)26-17-7-8-19(25)18(24)12-17/h7-12H,13H2,1-6H3,(H,26,27).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate has a molecular weight of 419.92 g/mol, XLogP of 5.87, 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] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 2338296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).