2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

C40H39N3O8 — CID 57401926

IUPAC2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
SMILESCC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)OCCOC(=O)c4ccc(OCc5c(-c6ccccc6)no[n+]5[O-])cc4)cc3)ccc21
InChIInChI=1S/C40H39N3O8/c1-39(2)20-21-40(3,4)33-24-30(16-19-32(33)39)41-36(44)27-10-12-28(13-11-27)37(45)48-22-23-49-38(46)29-14-17-31(18-15-29)50-25-34-35(42-51-43(34)47)26-8-6-5-7-9-26/h5-19,24H,20-23,25H2,1-4H3,(H,41,44)
InChIKeyDZFDOACLJYNKCG-UHFFFAOYSA-N
MW689.77 g/mol
LogP7.17
Rot. Bonds11

About 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (PubChem CID 57401926) has the molecular formula C40H39N3O8 and a molecular weight of 689.77 g/mol. Its IUPAC name is 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
PubChem CID57401926
Molecular FormulaC40H39N3O8
Molecular Weight689.77 g/mol
Exact Mass689.27
IUPAC Name2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
SMILESCC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)OCCOC(=O)c4ccc(OCc5c(-c6ccccc6)no[n+]5[O-])cc4)cc3)ccc21
InChIInChI=1S/C40H39N3O8/c1-39(2)20-21-40(3,4)33-24-30(16-19-32(33)39)41-36(44)27-10-12-28(13-11-27)37(45)48-22-23-49-38(46)29-14-17-31(18-15-29)50-25-34-35(42-51-43(34)47)26-8-6-5-7-9-26/h5-19,24H,20-23,25H2,1-4H3,(H,41,44)
InChIKeyDZFDOACLJYNKCG-UHFFFAOYSA-N
XLogP7.17
TPSA143.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
CID 90432441
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
CID 24946634
methyl 2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]acetate
CID 155439708
2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224543
ethane;methyl 2-[[2-[[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]amino]acetyl]amino]acetate
CID 143799383
prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate
CID 18916167
N-(3,4-dichlorophenyl)-4-(2-phenylethoxy)benzamide
CID 4956327
N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099
3-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 78779054

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The IUPAC name of 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (CID 57401926) is 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.
What is the SMILES notation for 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The canonical SMILES for 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)OCCOC(=O)c4ccc(OCc5c(-c6ccccc6)no[n+]5[O-])cc4)cc3)ccc21.
What is the InChIKey of 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The InChIKey is DZFDOACLJYNKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O8/c1-39(2)20-21-40(3,4)33-24-30(16-19-32(33)39)41-36(44)27-10-12-28(13-11-27)37(45)48-22-23-49-38(46)29-14-17-31(18-15-29)50-25-34-35(42-51-43(34)47)26-8-6-5-7-9-26/h5-19,24H,20-23,25H2,1-4H3,(H,41,44).
What are the key properties of 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate has a molecular weight of 689.77 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoyl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 57401926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).