butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate

C26H21NO4 — CID 136601186

IUPACbutyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate
SMILESCCCCOC(=O)c1ccc2cc(O)c(-c3nc4ccc5ccccc5c4o3)cc2c1
InChIInChI=1S/C26H21NO4/c1-2-3-12-30-26(29)18-9-8-17-15-23(28)21(14-19(17)13-18)25-27-22-11-10-16-6-4-5-7-20(16)24(22)31-25/h4-11,13-15,28H,2-3,12H2,1H3
InChIKeyFFCKXIIBPVDZEH-UHFFFAOYSA-N
MW411.46 g/mol
LogP6.46
Rot. Bonds5

About butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate

butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate (PubChem CID 136601186) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namebutyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate
PubChem CID136601186
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Namebutyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate
SMILESCCCCOC(=O)c1ccc2cc(O)c(-c3nc4ccc5ccccc5c4o3)cc2c1
InChIInChI=1S/C26H21NO4/c1-2-3-12-30-26(29)18-9-8-17-15-23(28)21(14-19(17)13-18)25-27-22-11-10-16-6-4-5-7-20(16)24(22)31-25/h4-11,13-15,28H,2-3,12H2,1H3
InChIKeyFFCKXIIBPVDZEH-UHFFFAOYSA-N
XLogP6.46
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl quinoline-3-carboxylate
CID 54753708
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
(111C)butyl benzoate
CID 11994383
2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate
CID 122413814
5-aminopentyl anthracene-2-carboxylate
CID 71321351
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
butyl 4-amino-3-hydroxybenzoate
CID 10727111
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301

Frequently Asked Questions

What is the IUPAC name of butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate?
The IUPAC name of butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate (CID 136601186) is butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate is CCCCOC(=O)c1ccc2cc(O)c(-c3nc4ccc5ccccc5c4o3)cc2c1.
What is the InChIKey of butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate?
The InChIKey is FFCKXIIBPVDZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4/c1-2-3-12-30-26(29)18-9-8-17-15-23(28)21(14-19(17)13-18)25-27-22-11-10-16-6-4-5-7-20(16)24(22)31-25/h4-11,13-15,28H,2-3,12H2,1H3.
What are the key properties of butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate?
butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-benzo[g][1,3]benzoxazol-2-yl-6-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 136601186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).