ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate

C17H18O5 — CID 11681016

IUPACethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2ccccc2c1CCO
InChIInChI=1S/C17H18O5/c1-3-21-17(20)15-10-16(22-11(2)19)14-7-5-4-6-12(14)13(15)8-9-18/h4-7,10,18H,3,8-9H2,1-2H3
InChIKeyUEUFXUGWLJDQMO-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.48
Rot. Bonds5

About ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate

ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate (PubChem CID 11681016) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate
PubChem CID11681016
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Nameethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2ccccc2c1CCO
InChIInChI=1S/C17H18O5/c1-3-21-17(20)15-10-16(22-11(2)19)14-7-5-4-6-12(14)13(15)8-9-18/h4-7,10,18H,3,8-9H2,1-2H3
InChIKeyUEUFXUGWLJDQMO-UHFFFAOYSA-N
XLogP2.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate (CID 11681016) is ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate is CCOC(=O)c1cc(OC(C)=O)c2ccccc2c1CCO.
What is the InChIKey of ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate?
The InChIKey is UEUFXUGWLJDQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-3-21-17(20)15-10-16(22-11(2)19)14-7-5-4-6-12(14)13(15)8-9-18/h4-7,10,18H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate?
ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 11681016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).