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

C22H18FNO3 — CID 8612028

IUPAC[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(F)c2)c2ccccc2)cc1
InChIInChI=1S/C22H18FNO3/c1-15-10-12-19(13-11-15)24-21(25)20(16-6-3-2-4-7-16)27-22(26)17-8-5-9-18(23)14-17/h2-14,20H,1H3,(H,24,25)/t20-/m0/s1
InChIKeyGUWMMIAXEOBFRJ-FQEVSTJZSA-N
MW363.39 g/mol
LogP4.67
Rot. Bonds5

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

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate (PubChem CID 8612028) has the molecular formula C22H18FNO3 and a molecular weight of 363.39 g/mol. Its IUPAC name is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
PubChem CID8612028
Molecular FormulaC22H18FNO3
Molecular Weight363.39 g/mol
Exact Mass363.13
IUPAC Name[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(F)c2)c2ccccc2)cc1
InChIInChI=1S/C22H18FNO3/c1-15-10-12-19(13-11-15)24-21(25)20(16-6-3-2-4-7-16)27-22(26)17-8-5-9-18(23)14-17/h2-14,20H,1H3,(H,24,25)/t20-/m0/s1
InChIKeyGUWMMIAXEOBFRJ-FQEVSTJZSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662521
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065094
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2646873
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2646834
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320838
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate?
The IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate (CID 8612028) is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate.
What is the SMILES notation for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate?
The canonical SMILES for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate is Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(F)c2)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate?
The InChIKey is GUWMMIAXEOBFRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18FNO3/c1-15-10-12-19(13-11-15)24-21(25)20(16-6-3-2-4-7-16)27-22(26)17-8-5-9-18(23)14-17/h2-14,20H,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate?
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate has a molecular weight of 363.39 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate is sourced from PubChem (CID 8612028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).