4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid

C17H18O4 — CID 71469361

IUPAC4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
SMILESCCOC(=O)CCCc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C17H18O4/c1-2-21-16(18)9-5-6-12-10-11-15(17(19)20)14-8-4-3-7-13(12)14/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,19,20)
InChIKeyUPQFXPUHRNTSRW-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.42
Rot. Bonds6

About 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid

4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid (PubChem CID 71469361) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
PubChem CID71469361
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
SMILESCCOC(=O)CCCc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C17H18O4/c1-2-21-16(18)9-5-6-12-10-11-15(17(19)20)14-8-4-3-7-13(12)14/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,19,20)
InChIKeyUPQFXPUHRNTSRW-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl butanoate;phthalic acid
CID 175043682
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
ethyl 4-[2-[(dimethylamino)methyl]phenyl]butanoate
CID 159268955
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
CID 172866097
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
4-(2-oxo-2-phenylmethoxyethyl)naphthalene-1-carboxylic acid
CID 174545200
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid?
The IUPAC name of 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid (CID 71469361) is 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid is CCOC(=O)CCCc1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid?
The InChIKey is UPQFXPUHRNTSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-2-21-16(18)9-5-6-12-10-11-15(17(19)20)14-8-4-3-7-13(12)14/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,19,20).
What are the key properties of 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid?
4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 71469361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).