(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate

C19H13NO4 — CID 5132964

IUPAC(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESN#Cc1ccc(COC(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C19H13NO4/c20-10-12-5-7-13(8-6-12)11-24-19(23)16-9-17(21)14-3-1-2-4-15(14)18(16)22/h1-9,21-22H,11H2
InChIKeyMBTOICXTRKRVLT-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.48
Rot. Bonds3

About (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate

(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 5132964) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID5132964
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESN#Cc1ccc(COC(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C19H13NO4/c20-10-12-5-7-13(8-6-12)11-24-19(23)16-9-17(21)14-3-1-2-4-15(14)18(16)22/h1-9,21-22H,11H2
InChIKeyMBTOICXTRKRVLT-UHFFFAOYSA-N
XLogP3.48
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2371734
4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile
CID 11022571
2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 94942522
2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 156840191
2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 4650787
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 4602082
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
1,2-oxazol-5-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 154771054
(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4562658
(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11916149

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate (CID 5132964) is (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate is N#Cc1ccc(COC(=O)c2cc(O)c3ccccc3c2O)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is MBTOICXTRKRVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c20-10-12-5-7-13(8-6-12)11-24-19(23)16-9-17(21)14-3-1-2-4-15(14)18(16)22/h1-9,21-22H,11H2.
What are the key properties of (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate?
(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 5132964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).