bis(2H-benzotriazol-5-yl) decanedioate

C22H24N6O4 — CID 134605759

IUPACbis(2H-benzotriazol-5-yl) decanedioate
SMILESO=C(CCCCCCCCC(=O)Oc1ccc2n[nH]nc2c1)Oc1ccc2n[nH]nc2c1
InChIInChI=1S/C22H24N6O4/c29-21(31-15-9-11-17-19(13-15)25-27-23-17)7-5-3-1-2-4-6-8-22(30)32-16-10-12-18-20(14-16)26-28-24-18/h9-14H,1-8H2,(H,23,25,27)(H,24,26,28)
InChIKeyRHBIJRQONZTGKU-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.86
Rot. Bonds11

About bis(2H-benzotriazol-5-yl) decanedioate

bis(2H-benzotriazol-5-yl) decanedioate (PubChem CID 134605759) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is bis(2H-benzotriazol-5-yl) decanedioate.

Molecular Properties

Compound Namebis(2H-benzotriazol-5-yl) decanedioate
PubChem CID134605759
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Namebis(2H-benzotriazol-5-yl) decanedioate
SMILESO=C(CCCCCCCCC(=O)Oc1ccc2n[nH]nc2c1)Oc1ccc2n[nH]nc2c1
InChIInChI=1S/C22H24N6O4/c29-21(31-15-9-11-17-19(13-15)25-27-23-17)7-5-3-1-2-4-6-8-22(30)32-16-10-12-18-20(14-16)26-28-24-18/h9-14H,1-8H2,(H,23,25,27)(H,24,26,28)
InChIKeyRHBIJRQONZTGKU-UHFFFAOYSA-N
XLogP3.86
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2H-benzotriazol-5-yl propanoate
CID 175838665
2H-benzotriazol-5-yl benzoate
CID 20670774
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate
CID 118670311
2H-benzotriazol-5-yl hypochlorite
CID 141130310
(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate
CID 139648412
bis(4-methoxyphenyl) octanedioate
CID 89115465
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
diphenyl nonanedioate
CID 18428919
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
(3,4-dimethylphenyl) octanoate
CID 91711444
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046

Frequently Asked Questions

What is the IUPAC name of bis(2H-benzotriazol-5-yl) decanedioate?
The IUPAC name of bis(2H-benzotriazol-5-yl) decanedioate (CID 134605759) is bis(2H-benzotriazol-5-yl) decanedioate.
What is the SMILES notation for bis(2H-benzotriazol-5-yl) decanedioate?
The canonical SMILES for bis(2H-benzotriazol-5-yl) decanedioate is O=C(CCCCCCCCC(=O)Oc1ccc2n[nH]nc2c1)Oc1ccc2n[nH]nc2c1.
What is the InChIKey of bis(2H-benzotriazol-5-yl) decanedioate?
The InChIKey is RHBIJRQONZTGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c29-21(31-15-9-11-17-19(13-15)25-27-23-17)7-5-3-1-2-4-6-8-22(30)32-16-10-12-18-20(14-16)26-28-24-18/h9-14H,1-8H2,(H,23,25,27)(H,24,26,28).
What are the key properties of bis(2H-benzotriazol-5-yl) decanedioate?
bis(2H-benzotriazol-5-yl) decanedioate has a molecular weight of 436.47 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2H-benzotriazol-5-yl) decanedioate is sourced from PubChem (CID 134605759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).