methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate

C18H14O4 — CID 122191871

IUPACmethyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3ccc(O)c(O)c3)ccc2c1
InChIInChI=1S/C18H14O4/c1-22-18(21)15-5-4-11-8-12(2-3-13(11)9-15)14-6-7-16(19)17(20)10-14/h2-10,19-20H,1H3
InChIKeyIZWPFCNZIHDPAI-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.70
Rot. Bonds2

About methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate

methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate (PubChem CID 122191871) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
PubChem CID122191871
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Namemethyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3ccc(O)c(O)c3)ccc2c1
InChIInChI=1S/C18H14O4/c1-22-18(21)15-5-4-11-8-12(2-3-13(11)9-15)14-6-7-16(19)17(20)10-14/h2-10,19-20H,1H3
InChIKeyIZWPFCNZIHDPAI-UHFFFAOYSA-N
XLogP3.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 6-[5-(4-methoxyphenyl)thiophen-2-yl]naphthalene-2-carboxylate
CID 69360767
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 6-[(Z)-pent-2-en-3-yl]naphthalene-2-carboxylate
CID 67158729
methyl 7-[3-(hydroxymethyl)phenyl]naphthalene-2-carboxylate
CID 10447048
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate (CID 122191871) is methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate is COC(=O)c1ccc2cc(-c3ccc(O)c(O)c3)ccc2c1.
What is the InChIKey of methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate?
The InChIKey is IZWPFCNZIHDPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-22-18(21)15-5-4-11-8-12(2-3-13(11)9-15)14-6-7-16(19)17(20)10-14/h2-10,19-20H,1H3.
What are the key properties of methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate?
methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 122191871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).