2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate

C19H16O5 — CID 4650787

IUPAC2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCCOc1ccccc1)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C19H16O5/c20-17-12-16(18(21)15-9-5-4-8-14(15)17)19(22)24-11-10-23-13-6-2-1-3-7-13/h1-9,12,20-21H,10-11H2
InChIKeyACIUYVOULIWYKG-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.49
Rot. Bonds5

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

2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 4650787) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID4650787
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCCOc1ccccc1)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C19H16O5/c20-17-12-16(18(21)15-9-5-4-8-14(15)17)19(22)24-11-10-23-13-6-2-1-3-7-13/h1-9,12,20-21H,10-11H2
InChIKeyACIUYVOULIWYKG-UHFFFAOYSA-N
XLogP3.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 3511092
2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 156840191
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
2-phenoxyethyl 2-chloroquinoline-4-carboxylate
CID 9009317
(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 5132964
2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate
CID 66847564
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228707
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493
1,2-oxazol-5-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 154771054
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7149734

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate (CID 4650787) is 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate is O=C(OCCOc1ccccc1)c1cc(O)c2ccccc2c1O.
What is the InChIKey of 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is ACIUYVOULIWYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c20-17-12-16(18(21)15-9-5-4-8-14(15)17)19(22)24-11-10-23-13-6-2-1-3-7-13/h1-9,12,20-21H,10-11H2.
What are the key properties of 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate?
2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 4650787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).