phenyl 1,4-dihydroxynaphthalene-2-carboxylate

C17H12O4 — CID 604249

IUPACphenyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H
InChIKeyXDUXGEPGVNWEBQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.47
Rot. Bonds2

About phenyl 1,4-dihydroxynaphthalene-2-carboxylate

phenyl 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 604249) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is phenyl 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID604249
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Namephenyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H
InChIKeyXDUXGEPGVNWEBQ-UHFFFAOYSA-N
XLogP3.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of phenyl 1,4-dihydroxynaphthalene-2-carboxylate (CID 604249) is phenyl 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for phenyl 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for phenyl 1,4-dihydroxynaphthalene-2-carboxylate is O=C(Oc1ccccc1)c1cc(O)c2ccccc2c1O.
What is the InChIKey of phenyl 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is XDUXGEPGVNWEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H.
What are the key properties of phenyl 1,4-dihydroxynaphthalene-2-carboxylate?
phenyl 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 604249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).