[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate

C22H17ClFNO3 — CID 4841482

IUPAC[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate
SMILESCc1ccc(NC(=O)C(OC(=O)c2ccc(F)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClFNO3/c1-14-7-12-18(13-19(14)23)25-21(26)20(15-5-3-2-4-6-15)28-22(27)16-8-10-17(24)11-9-16/h2-13,20H,1H3,(H,25,26)
InChIKeyROHFHHQBSHILLN-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.32
Rot. Bonds5

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate (PubChem CID 4841482) has the molecular formula C22H17ClFNO3 and a molecular weight of 397.83 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate
PubChem CID4841482
Molecular FormulaC22H17ClFNO3
Molecular Weight397.83 g/mol
Exact Mass397.09
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate
SMILESCc1ccc(NC(=O)C(OC(=O)c2ccc(F)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClFNO3/c1-14-7-12-18(13-19(14)23)25-21(26)20(15-5-3-2-4-6-15)28-22(27)16-8-10-17(24)11-9-16/h2-13,20H,1H3,(H,25,26)
InChIKeyROHFHHQBSHILLN-UHFFFAOYSA-N
XLogP5.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2967997
[2-Oxo-2-(4-phenylphenyl)ethyl] 4-(3-chloro-4-methylanilino)-4-oxobutanoate
CID 1730869
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 5036272
2-(2-Chlorophenyl)-2-oxoethyl 3-(acetylamino)benzoate
CID 902717
[2-(4-Acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2386868
(2-Chloro-4-fluorophenyl)methyl 4-acetamidobenzoate
CID 2552655
[(3-Chloro-4-methylphenyl)carbamoyl](phenyl)methyl 4-(carbamoylamino)benzoate
CID 3977521
4-chloro-2-fluoro-N-(4-morpholin-2-ylphenyl)benzamide
CID 53251575
2-(2-Chlorophenyl)-2-oxoethyl 3-(propionylamino)benzoate
CID 887620
4-Acetamidobenzoic acid (2-chlorophenyl)methyl ester
CID 894589
2-Chlorobenzyl 4-(propionylamino)benzoate
CID 902800
2-chloro-6-fluorobenzyl N-[4-(acetylamino)benzoyl]glycinate
CID 1293777

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate (CID 4841482) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate is Cc1ccc(NC(=O)C(OC(=O)c2ccc(F)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate?
The InChIKey is ROHFHHQBSHILLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO3/c1-14-7-12-18(13-19(14)23)25-21(26)20(15-5-3-2-4-6-15)28-22(27)16-8-10-17(24)11-9-16/h2-13,20H,1H3,(H,25,26).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate?
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate has a molecular weight of 397.83 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-fluorobenzoate is sourced from PubChem (CID 4841482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).