[2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate

C21H18O3 — CID 902707

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H18O3/c1-2-15-10-12-17(13-11-15)20(22)14-24-21(23)19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,2,14H2,1H3
InChIKeyVELWNGXBZNXBDZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.44
Rot. Bonds5

About [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 902707) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID902707
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H18O3/c1-2-15-10-12-17(13-11-15)20(22)14-24-21(23)19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,2,14H2,1H3
InChIKeyVELWNGXBZNXBDZ-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate (CID 902707) is [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate is CCc1ccc(C(=O)COC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is VELWNGXBZNXBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-2-15-10-12-17(13-11-15)20(22)14-24-21(23)19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,2,14H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 902707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).