methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate

C17H18O4 — CID 82550382

IUPACmethyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
SMILESCCOc1ccc2ccccc2c1C(=O)CCC(=O)OC
InChIInChI=1S/C17H18O4/c1-3-21-15-10-8-12-6-4-5-7-13(12)17(15)14(18)9-11-16(19)20-2/h4-8,10H,3,9,11H2,1-2H3
InChIKeyFECPCYJEDNZYJC-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate

methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate (PubChem CID 82550382) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
PubChem CID82550382
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
SMILESCCOc1ccc2ccccc2c1C(=O)CCC(=O)OC
InChIInChI=1S/C17H18O4/c1-3-21-15-10-8-12-6-4-5-7-13(12)17(15)14(18)9-11-16(19)20-2/h4-8,10H,3,9,11H2,1-2H3
InChIKeyFECPCYJEDNZYJC-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
CID 170886868
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091
2-(diethylamino)-1-(2-ethoxynaphthalen-1-yl)ethanone
CID 82051032
4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one
CID 82051001
N-[(2S)-butan-2-yl]-2-ethoxynaphthalene-1-carboxamide
CID 9497386
methyl (2S)-2-amino-2-(2-ethoxynaphthalen-1-yl)acetate
CID 171213419
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one
CID 146007275
ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
CID 71614454
2-ethoxy-N-(2-ethoxypyrimidin-5-yl)naphthalene-1-carboxamide
CID 122301952
2-ethoxy-N-(2-propan-2-ylphenyl)naphthalene-1-carboxamide
CID 9497351

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate (CID 82550382) is methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate is CCOc1ccc2ccccc2c1C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate?
The InChIKey is FECPCYJEDNZYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-3-21-15-10-8-12-6-4-5-7-13(12)17(15)14(18)9-11-16(19)20-2/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate?
methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate has a molecular weight of 286.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate is sourced from PubChem (CID 82550382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).