(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate

C25H22ClNO4 — CID 43030545

IUPAC(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO4/c1-17(28)27-22(18-12-14-21(26)15-13-18)16-23(29)31-25(20-10-6-3-7-11-20)24(30)19-8-4-2-5-9-19/h2-15,22,25H,16H2,1H3,(H,27,28)
InChIKeyGOWOLWUCMQZGHM-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.07
Rot. Bonds8

About (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate

(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 43030545) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID43030545
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO4/c1-17(28)27-22(18-12-14-21(26)15-13-18)16-23(29)31-25(20-10-6-3-7-11-20)24(30)19-8-4-2-5-9-19/h2-15,22,25H,16H2,1H3,(H,27,28)
InChIKeyGOWOLWUCMQZGHM-UHFFFAOYSA-N
XLogP5.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40579917
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818717
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-anilino-4-oxobutanoate
CID 126184580
benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-phenylpropanoate
CID 5023536
(2-oxo-1,2-diphenylethyl) 2-(4-chlorophenoxy)acetate
CID 3488846
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-acetamidobenzoate
CID 6552599
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate (CID 43030545) is (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate is CC(=O)NC(CC(=O)OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is GOWOLWUCMQZGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-17(28)27-22(18-12-14-21(26)15-13-18)16-23(29)31-25(20-10-6-3-7-11-20)24(30)19-8-4-2-5-9-19/h2-15,22,25H,16H2,1H3,(H,27,28).
What are the key properties of (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate?
(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 435.91 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 43030545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).