(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate

C27H31NO8 — CID 101451112

IUPAC(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
SMILESNc1cc2ccccc2cc1OC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C27H31NO8/c28-23-17-20-3-1-2-4-21(20)18-25(23)36-27(29)22-5-6-24-26(19-22)35-16-14-33-12-10-31-8-7-30-9-11-32-13-15-34-24/h1-6,17-19H,7-16,28H2
InChIKeyRSEJSCQLPBTKQX-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.48
Rot. Bonds2

About (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate

(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate (PubChem CID 101451112) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate.

Molecular Properties

Compound Name(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
PubChem CID101451112
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
SMILESNc1cc2ccccc2cc1OC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C27H31NO8/c28-23-17-20-3-1-2-4-21(20)18-25(23)36-27(29)22-5-6-24-26(19-22)35-16-14-33-12-10-31-8-7-30-9-11-32-13-15-34-24/h1-6,17-19H,7-16,28H2
InChIKeyRSEJSCQLPBTKQX-UHFFFAOYSA-N
XLogP3.48
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7920028
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate
CID 101402005
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
[9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
CID 102265505

Frequently Asked Questions

What is the IUPAC name of (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate?
The IUPAC name of (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate (CID 101451112) is (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate.
What is the SMILES notation for (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate?
The canonical SMILES for (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate is Nc1cc2ccccc2cc1OC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate?
The InChIKey is RSEJSCQLPBTKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO8/c28-23-17-20-3-1-2-4-21(20)18-25(23)36-27(29)22-5-6-24-26(19-22)35-16-14-33-12-10-31-8-7-30-9-11-32-13-15-34-24/h1-6,17-19H,7-16,28H2.
What are the key properties of (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate?
(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate is sourced from PubChem (CID 101451112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).