methyl 4-anilino-3-oxo-4-phenylbutanoate

C17H17NO3 — CID 15062728

IUPACmethyl 4-anilino-3-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(=O)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-21-16(20)12-15(19)17(13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,17-18H,12H2,1H3
InChIKeyRNCNEGPVKBKITD-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.97
Rot. Bonds6

About methyl 4-anilino-3-oxo-4-phenylbutanoate

methyl 4-anilino-3-oxo-4-phenylbutanoate (PubChem CID 15062728) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 4-anilino-3-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-anilino-3-oxo-4-phenylbutanoate
PubChem CID15062728
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl 4-anilino-3-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(=O)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-21-16(20)12-15(19)17(13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,17-18H,12H2,1H3
InChIKeyRNCNEGPVKBKITD-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
(2R)-2-anilino-2-phenylacetic acid
CID 6999890
2-anilino-2-phenylacetamide;ethane
CID 142824395
N-(2-methoxy-1-phenylprop-2-enyl)aniline
CID 101212442
(2S)-2-anilino-2-phenylacetate
CID 6993805
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 5-anilino-5-phenylpentanoate
CID 11818425
(2S)-2-anilino-1,2-diphenylethanone
CID 36689702
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
methyl 3-anilino-4-methylpentanoate
CID 86003942
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-3-oxo-4-phenylbutanoate?
The IUPAC name of methyl 4-anilino-3-oxo-4-phenylbutanoate (CID 15062728) is methyl 4-anilino-3-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 4-anilino-3-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 4-anilino-3-oxo-4-phenylbutanoate is COC(=O)CC(=O)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-anilino-3-oxo-4-phenylbutanoate?
The InChIKey is RNCNEGPVKBKITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-16(20)12-15(19)17(13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,17-18H,12H2,1H3.
What are the key properties of methyl 4-anilino-3-oxo-4-phenylbutanoate?
methyl 4-anilino-3-oxo-4-phenylbutanoate has a molecular weight of 283.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-3-oxo-4-phenylbutanoate is sourced from PubChem (CID 15062728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).