methyl 4-oxo-4-(4-phenylphenyl)butanoate

C17H16O3 — CID 527312

IUPACmethyl 4-oxo-4-(4-phenylphenyl)butanoate
SMILESCOC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c1-20-17(19)12-11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyNHEVNQGUSJUPBZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.49
Rot. Bonds5

About methyl 4-oxo-4-(4-phenylphenyl)butanoate

methyl 4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 527312) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID527312
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 4-oxo-4-(4-phenylphenyl)butanoate
SMILESCOC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c1-20-17(19)12-11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyNHEVNQGUSJUPBZ-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
CID 19132591
trimethylsilyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 91727584
N-methoxy-4-oxo-4-(4-phenylphenyl)butanamide
CID 71943599
methyl (3R)-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-phenylpropanoate
CID 9333199
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
(2-anilino-2-oxoethyl) 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971115
N,N-dimethyl-4-oxo-4-(4-phenylphenyl)butanamide
CID 154274689
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 9061512
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971558
2-fluorobutyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 121368180
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of methyl 4-oxo-4-(4-phenylphenyl)butanoate (CID 527312) is methyl 4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(4-phenylphenyl)butanoate is COC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is NHEVNQGUSJUPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-20-17(19)12-11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 4-oxo-4-(4-phenylphenyl)butanoate?
methyl 4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 268.31 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 527312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).