methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate

C21H18O3 — CID 102072351

IUPACmethyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C21H18O3/c1-24-21(23)19(14-20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19H,14H2,1H3
InChIKeyJUIKFWVCSHMHGX-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.37
Rot. Bonds5

About methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate

methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate (PubChem CID 102072351) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
PubChem CID102072351
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Namemethyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C21H18O3/c1-24-21(23)19(14-20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19H,14H2,1H3
InChIKeyJUIKFWVCSHMHGX-UHFFFAOYSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate
CID 102294167
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
methyl 2-[amino(naphthalen-2-yl)methyl]butanoate
CID 116946047
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
methyl 2-acetamido-2-naphthalen-2-ylacetate
CID 45100878
dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
2-naphthalen-2-ylbutanoic acid
CID 27266
methyl 2-(4-bromophenyl)-4-(3-methylphenyl)-4-oxobutanoate
CID 3675113

Frequently Asked Questions

What is the IUPAC name of methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate (CID 102072351) is methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate is COC(=O)C(CC(=O)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate?
The InChIKey is JUIKFWVCSHMHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-24-21(23)19(14-20(22)16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19H,14H2,1H3.
What are the key properties of methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate?
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate has a molecular weight of 318.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 102072351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).