ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate

C23H27NO4 — CID 162415591

IUPACethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(C)(C)CC(NC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO4/c1-5-28-22(27)23(3,4)15-20(24-16(2)25)21(26)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20H,5,15H2,1-4H3,(H,24,25)
InChIKeyNSIBXKWMRWAJNA-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.02
Rot. Bonds8

About ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate

ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate (PubChem CID 162415591) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate
PubChem CID162415591
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nameethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(C)(C)CC(NC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO4/c1-5-28-22(27)23(3,4)15-20(24-16(2)25)21(26)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20H,5,15H2,1-4H3,(H,24,25)
InChIKeyNSIBXKWMRWAJNA-UHFFFAOYSA-N
XLogP4.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate (CID 162415591) is ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate is CCOC(=O)C(C)(C)CC(NC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate?
The InChIKey is NSIBXKWMRWAJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-5-28-22(27)23(3,4)15-20(24-16(2)25)21(26)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20H,5,15H2,1-4H3,(H,24,25).
What are the key properties of ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate?
ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate has a molecular weight of 381.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 162415591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).