ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate

C22H20O3 — CID 71614454

IUPACethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
SMILESCCOC(=O)CCC(=O)c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C22H20O3/c1-2-25-21(24)15-14-20(23)22-18-11-7-6-10-17(18)12-13-19(22)16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3
InChIKeyGMFKBVSVEBQLLJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.03
Rot. Bonds6

About ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate

ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate (PubChem CID 71614454) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
PubChem CID71614454
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Nameethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
SMILESCCOC(=O)CCC(=O)c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C22H20O3/c1-2-25-21(24)15-14-20(23)22-18-11-7-6-10-17(18)12-13-19(22)16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3
InChIKeyGMFKBVSVEBQLLJ-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-isoquinolin-1-yl-4-oxobutanoate
CID 66324026
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
CID 82550382
ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate
CID 67786587
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492070
ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate
CID 70016911
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
1-(1-amino-3-phenylnaphthalen-2-yl)pentan-1-one
CID 132506765
ethyl [1-(2-phenylphenyl)naphthalen-2-yl] carbonate
CID 69031566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate (CID 71614454) is ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate is CCOC(=O)CCC(=O)c1c(-c2ccccc2)ccc2ccccc12.
What is the InChIKey of ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate?
The InChIKey is GMFKBVSVEBQLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-2-25-21(24)15-14-20(23)22-18-11-7-6-10-17(18)12-13-19(22)16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate?
ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate has a molecular weight of 332.40 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate is sourced from PubChem (CID 71614454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).