benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

C34H31N5O4 — CID 54122033

IUPACbenzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)o3)cc2)cc1
InChIInChI=1S/C34H31N5O4/c1-2-3-4-5-8-23-41-29-21-19-25(20-22-29)24-11-13-26(14-12-24)32-36-37-33(42-32)27-15-17-28(18-16-27)34(40)43-39-31-10-7-6-9-30(31)35-38-39/h6-7,9-22H,2-5,8,23H2,1H3
InChIKeyNOJSCLXKCQJLAM-UHFFFAOYSA-N
MW573.65 g/mol
LogP7.43
Rot. Bonds12

About benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 54122033) has the molecular formula C34H31N5O4 and a molecular weight of 573.65 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID54122033
Molecular FormulaC34H31N5O4
Molecular Weight573.65 g/mol
Exact Mass573.24
IUPAC Namebenzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)o3)cc2)cc1
InChIInChI=1S/C34H31N5O4/c1-2-3-4-5-8-23-41-29-21-19-25(20-22-29)24-11-13-26(14-12-24)32-36-37-33(42-32)27-15-17-28(18-16-27)34(40)43-39-31-10-7-6-9-30(31)35-38-39/h6-7,9-22H,2-5,8,23H2,1H3
InChIKeyNOJSCLXKCQJLAM-UHFFFAOYSA-N
XLogP7.43
TPSA105.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
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
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 22645378
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one
CID 174374370
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (CID 54122033) is benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is CCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)o3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is NOJSCLXKCQJLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4/c1-2-3-4-5-8-23-41-29-21-19-25(20-22-29)24-11-13-26(14-12-24)32-36-37-33(42-32)27-15-17-28(18-16-27)34(40)43-39-31-10-7-6-9-30(31)35-38-39/h6-7,9-22H,2-5,8,23H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 573.65 g/mol, XLogP of 7.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 54122033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).