[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate

C23H21NO3 — CID 1296728

IUPAC[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO3/c1-24(2)20-15-13-19(14-16-20)23(26)27-22(18-11-7-4-8-12-18)21(25)17-9-5-3-6-10-17/h3-16,22H,1-2H3/t22-/m0/s1
InChIKeyHVNJNSQCCRGXJG-QFIPXVFZSA-N
MW359.43 g/mol
LogP4.53
Rot. Bonds6

About [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate

[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate (PubChem CID 1296728) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
PubChem CID1296728
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO3/c1-24(2)20-15-13-19(14-16-20)23(26)27-22(18-11-7-4-8-12-18)21(25)17-9-5-3-6-10-17/h3-16,22H,1-2H3/t22-/m0/s1
InChIKeyHVNJNSQCCRGXJG-QFIPXVFZSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
(2-oxo-1,2-diphenylethyl) 6-methylpyridine-3-carboxylate
CID 46552586
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
CID 4159962
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate
CID 101163343
(2-oxo-1,2-diphenylethyl) 3,5-dimethoxybenzoate
CID 23855920
(2-oxo-1,2-diphenylethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4599949
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126189341
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186245
(2-oxo-1,2-diphenylethyl) 2-hydrazinylbenzoate
CID 174432426

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate (CID 1296728) is [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate?
The InChIKey is HVNJNSQCCRGXJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21NO3/c1-24(2)20-15-13-19(14-16-20)23(26)27-22(18-11-7-4-8-12-18)21(25)17-9-5-3-6-10-17/h3-16,22H,1-2H3/t22-/m0/s1.
What are the key properties of [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate?
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate has a molecular weight of 359.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 1296728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).