phenyl 2,6-dihydroxynaphthalene-1-carboxylate

C17H12O4 — CID 167313842

IUPACphenyl 2,6-dihydroxynaphthalene-1-carboxylate
SMILESO=C(Oc1ccccc1)c1c(O)ccc2cc(O)ccc12
InChIInChI=1S/C17H12O4/c18-12-7-8-14-11(10-12)6-9-15(19)16(14)17(20)21-13-4-2-1-3-5-13/h1-10,18-19H
InChIKeyJMCFBIXURMECER-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.47
Rot. Bonds2

About phenyl 2,6-dihydroxynaphthalene-1-carboxylate

phenyl 2,6-dihydroxynaphthalene-1-carboxylate (PubChem CID 167313842) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is phenyl 2,6-dihydroxynaphthalene-1-carboxylate.

Molecular Properties

Compound Namephenyl 2,6-dihydroxynaphthalene-1-carboxylate
PubChem CID167313842
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Namephenyl 2,6-dihydroxynaphthalene-1-carboxylate
SMILESO=C(Oc1ccccc1)c1c(O)ccc2cc(O)ccc12
InChIInChI=1S/C17H12O4/c18-12-7-8-14-11(10-12)6-9-15(19)16(14)17(20)21-13-4-2-1-3-5-13/h1-10,18-19H
InChIKeyJMCFBIXURMECER-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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,6-dihydroxynaphthalene-1-carboxylic acid
CID 10149075
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
phenyl 2-sulfanylnaphthalene-1-carboxylate
CID 91253104
3-(2-hydroxynaphthalene-1-carbonyl)oxynaphthalene-2-carboxylic acid
CID 57176431
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
4-(6-hydroxynaphthalene-1-carbonyl)oxybenzoic acid
CID 57085233
naphthalene-1,4-diol;naphthalene-2,6-diol
CID 67516588
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
(6-hydroxy-1-methylnaphthalen-2-yl) benzoate
CID 174705353
6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid
CID 70465846
(6-hydroxy-1-methoxynaphthalen-2-yl) benzoate
CID 174692721

Frequently Asked Questions

What is the IUPAC name of phenyl 2,6-dihydroxynaphthalene-1-carboxylate?
The IUPAC name of phenyl 2,6-dihydroxynaphthalene-1-carboxylate (CID 167313842) is phenyl 2,6-dihydroxynaphthalene-1-carboxylate.
What is the SMILES notation for phenyl 2,6-dihydroxynaphthalene-1-carboxylate?
The canonical SMILES for phenyl 2,6-dihydroxynaphthalene-1-carboxylate is O=C(Oc1ccccc1)c1c(O)ccc2cc(O)ccc12.
What is the InChIKey of phenyl 2,6-dihydroxynaphthalene-1-carboxylate?
The InChIKey is JMCFBIXURMECER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c18-12-7-8-14-11(10-12)6-9-15(19)16(14)17(20)21-13-4-2-1-3-5-13/h1-10,18-19H.
What are the key properties of phenyl 2,6-dihydroxynaphthalene-1-carboxylate?
phenyl 2,6-dihydroxynaphthalene-1-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 2,6-dihydroxynaphthalene-1-carboxylate is sourced from PubChem (CID 167313842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).