[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate

C29H22ClNO4 — CID 126177869

IUPAC[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C29H22ClNO4/c1-19-7-9-22(10-8-19)28(33)31-25-17-13-23(14-18-25)29(34)35-27(21-11-15-24(30)16-12-21)26(32)20-5-3-2-4-6-20/h2-18,27H,1H3,(H,31,33)/t27-/m0/s1
InChIKeyALSURTUXHHCKKH-MHZLTWQESA-N
MW483.95 g/mol
LogP6.68
Rot. Bonds7

About [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate

[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate (PubChem CID 126177869) has the molecular formula C29H22ClNO4 and a molecular weight of 483.95 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
PubChem CID126177869
Molecular FormulaC29H22ClNO4
Molecular Weight483.95 g/mol
Exact Mass483.12
IUPAC Name[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C29H22ClNO4/c1-19-7-9-22(10-8-19)28(33)31-25-17-13-23(14-18-25)29(34)35-27(21-11-15-24(30)16-12-21)26(32)20-5-3-2-4-6-20/h2-18,27H,1H3,(H,31,33)/t27-/m0/s1
InChIKeyALSURTUXHHCKKH-MHZLTWQESA-N
XLogP6.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate with MolForge

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Related Compounds

[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126187705
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126189341
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1217838
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 3675096
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-benzamidobenzoate
CID 126184796
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-acetamido-4-methylbenzoate
CID 126186799
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate (CID 126177869) is [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate is Cc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate?
The InChIKey is ALSURTUXHHCKKH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H22ClNO4/c1-19-7-9-22(10-8-19)28(33)31-25-17-13-23(14-18-25)29(34)35-27(21-11-15-24(30)16-12-21)26(32)20-5-3-2-4-6-20/h2-18,27H,1H3,(H,31,33)/t27-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate?
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate has a molecular weight of 483.95 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 126177869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).