methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate

C25H22O4 — CID 134842570

IUPACmethyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
SMILESCOC(=O)C[C@H](c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C25H22O4/c1-29-22(26)17-21(18-11-5-2-6-12-18)23(24(27)19-13-7-3-8-14-19)25(28)20-15-9-4-10-16-20/h2-16,21,23H,17H2,1H3/t21-/m1/s1
InChIKeyOZGUYDSMVLSCPL-OAQYLSRUSA-N
MW386.45 g/mol
LogP4.72
Rot. Bonds8

About methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate

methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate (PubChem CID 134842570) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
PubChem CID134842570
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Namemethyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
SMILESCOC(=O)C[C@H](c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C25H22O4/c1-29-22(26)17-21(18-11-5-2-6-12-18)23(24(27)19-13-7-3-8-14-19)25(28)20-15-9-4-10-16-20/h2-16,21,23H,17H2,1H3/t21-/m1/s1
InChIKeyOZGUYDSMVLSCPL-OAQYLSRUSA-N
XLogP4.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
methyl 5-[di(propan-2-yl)amino]-5-oxo-3,4-diphenylpentanoate
CID 12653729
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
CID 57140075
methyl 4-anilino-3-benzoyl-4-oxobutanoate
CID 138319873

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate?
The IUPAC name of methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate (CID 134842570) is methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate.
What is the SMILES notation for methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate?
The canonical SMILES for methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate is COC(=O)C[C@H](c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate?
The InChIKey is OZGUYDSMVLSCPL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22O4/c1-29-22(26)17-21(18-11-5-2-6-12-18)23(24(27)19-13-7-3-8-14-19)25(28)20-15-9-4-10-16-20/h2-16,21,23H,17H2,1H3/t21-/m1/s1.
What are the key properties of methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate?
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate has a molecular weight of 386.45 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate is sourced from PubChem (CID 134842570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).