benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid

C46H41N5O8 — CID 161155612

IUPACbenzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
SMILESCCCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1.CCCCOc1ccc(-c2cc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)no2)cc1
InChIInChI=1S/C26H22N4O4.C20H19NO4/c1-2-3-16-32-21-14-12-19(13-15-21)25-17-23(28-33-25)18-8-10-20(11-9-18)26(31)34-30-24-7-5-4-6-22(24)27-29-30;1-2-3-12-24-17-10-8-15(9-11-17)19-13-18(21-25-19)14-4-6-16(7-5-14)20(22)23/h4-15,17H,2-3,16H2,1H3;4-11,13H,2-3,12H2,1H3,(H,22,23)
InChIKeyUPGGBTRKWOMGII-UHFFFAOYSA-N
MW791.86 g/mol
LogP10.09
Rot. Bonds15

About benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid

benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid (PubChem CID 161155612) has the molecular formula C46H41N5O8 and a molecular weight of 791.86 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
PubChem CID161155612
Molecular FormulaC46H41N5O8
Molecular Weight791.86 g/mol
Exact Mass791.30
IUPAC Namebenzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
SMILESCCCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1.CCCCOc1ccc(-c2cc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)no2)cc1
InChIInChI=1S/C26H22N4O4.C20H19NO4/c1-2-3-16-32-21-14-12-19(13-15-21)25-17-23(28-33-25)18-8-10-20(11-9-18)26(31)34-30-24-7-5-4-6-22(24)27-29-30;1-2-3-12-24-17-10-8-15(9-11-17)19-13-18(21-25-19)14-4-6-16(7-5-14)20(22)23/h4-15,17H,2-3,16H2,1H3;4-11,13H,2-3,12H2,1H3,(H,22,23)
InChIKeyUPGGBTRKWOMGII-UHFFFAOYSA-N
XLogP10.09
TPSA164.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.86
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate
CID 58428303
benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 54122033
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 158232322
phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 121382191
benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 22645378
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 22713240
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381
S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
CID 71510011
[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 87174173
4-[5-[4-(2-phenylethyl)phenyl]-1,2-oxazol-3-yl]benzoic acid
CID 58428394

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid (CID 161155612) is benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid is CCCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1.CCCCOc1ccc(-c2cc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)no2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is UPGGBTRKWOMGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4.C20H19NO4/c1-2-3-16-32-21-14-12-19(13-15-21)25-17-23(28-33-25)18-8-10-20(11-9-18)26(31)34-30-24-7-5-4-6-22(24)27-29-30;1-2-3-12-24-17-10-8-15(9-11-17)19-13-18(21-25-19)14-4-6-16(7-5-14)20(22)23/h4-15,17H,2-3,16H2,1H3;4-11,13H,2-3,12H2,1H3,(H,22,23).
What are the key properties of benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid?
benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 791.86 g/mol, XLogP of 10.09, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 161155612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).