2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate

C13H12O5 — CID 156840191

IUPAC2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCCO)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C13H12O5/c14-5-6-18-13(17)10-7-11(15)8-3-1-2-4-9(8)12(10)16/h1-4,7,14-16H,5-6H2
InChIKeyCKMBNAPQRXBYNS-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.40
Rot. Bonds3

About 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate

2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 156840191) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID156840191
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCCO)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C13H12O5/c14-5-6-18-13(17)10-7-11(15)8-3-1-2-4-9(8)12(10)16/h1-4,7,14-16H,5-6H2
InChIKeyCKMBNAPQRXBYNS-UHFFFAOYSA-N
XLogP1.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 4650787
2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 3511092
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493
1,2-oxazol-5-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 154771054
(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 5132964
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228651
2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
2-hydroxyethyl 2-aminooxybenzoate
CID 21127308
methyl 2-[(1,4-dihydroxynaphthalene-2-carbonyl)oxymethyl]furan-3-carboxylate
CID 71898738

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate (CID 156840191) is 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate is O=C(OCCO)c1cc(O)c2ccccc2c1O.
What is the InChIKey of 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is CKMBNAPQRXBYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c14-5-6-18-13(17)10-7-11(15)8-3-1-2-4-9(8)12(10)16/h1-4,7,14-16H,5-6H2.
What are the key properties of 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate?
2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 156840191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).