[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate

C25H23Cl2NO3 — CID 2467611

IUPAC[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C25H23Cl2NO3/c1-25(2,3)18-11-9-17(10-12-18)24(30)31-22(16-7-5-4-6-8-16)23(29)28-21-14-19(26)13-20(27)15-21/h4-15,22H,1-3H3,(H,28,29)/t22-/m1/s1
InChIKeyVVDRLNCUXJPXGO-JOCHJYFZSA-N
MW456.37 g/mol
LogP6.83
Rot. Bonds5

About [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate

[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate (PubChem CID 2467611) has the molecular formula C25H23Cl2NO3 and a molecular weight of 456.37 g/mol. Its IUPAC name is [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
PubChem CID2467611
Molecular FormulaC25H23Cl2NO3
Molecular Weight456.37 g/mol
Exact Mass455.11
IUPAC Name[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C25H23Cl2NO3/c1-25(2,3)18-11-9-17(10-12-18)24(30)31-22(16-7-5-4-6-8-16)23(29)28-21-14-19(26)13-20(27)15-21/h4-15,22H,1-3H3,(H,28,29)/t22-/m1/s1
InChIKeyVVDRLNCUXJPXGO-JOCHJYFZSA-N
XLogP6.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate with MolForge

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Related Compounds

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
CID 2360642
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 4038546
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 7759895
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 25361943
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 4-acetamidobenzoate
CID 46644627
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 2355350
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 2342428
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-(4-phenylphenyl)acetate
CID 2339067
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate?
The IUPAC name of [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate (CID 2467611) is [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate?
The canonical SMILES for [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate?
The InChIKey is VVDRLNCUXJPXGO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23Cl2NO3/c1-25(2,3)18-11-9-17(10-12-18)24(30)31-22(16-7-5-4-6-8-16)23(29)28-21-14-19(26)13-20(27)15-21/h4-15,22H,1-3H3,(H,28,29)/t22-/m1/s1.
What are the key properties of [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate?
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate has a molecular weight of 456.37 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2467611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).