benzotriazol-1-yl 3-pentoxybenzoate

C18H19N3O3 — CID 54569099

IUPACbenzotriazol-1-yl 3-pentoxybenzoate
SMILESCCCCCOc1cccc(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C18H19N3O3/c1-2-3-6-12-23-15-9-7-8-14(13-15)18(22)24-21-17-11-5-4-10-16(17)19-20-21/h4-5,7-11,13H,2-3,6,12H2,1H3
InChIKeyZVYXYVMLPGWVKI-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.27
Rot. Bonds7

About benzotriazol-1-yl 3-pentoxybenzoate

benzotriazol-1-yl 3-pentoxybenzoate (PubChem CID 54569099) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is benzotriazol-1-yl 3-pentoxybenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3-pentoxybenzoate
PubChem CID54569099
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namebenzotriazol-1-yl 3-pentoxybenzoate
SMILESCCCCCOc1cccc(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C18H19N3O3/c1-2-3-6-12-23-15-9-7-8-14(13-15)18(22)24-21-17-11-5-4-10-16(17)19-20-21/h4-5,7-11,13H,2-3,6,12H2,1H3
InChIKeyZVYXYVMLPGWVKI-UHFFFAOYSA-N
XLogP3.27
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1H-Benzotriazol-1-yl 4-methoxybenzoate
CID 20655275
Benzotriazol-1-yl 3,4,5-trimethoxybenzoate
CID 50898980
(6-Methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate
CID 50898982
Methyl 4-(benzotriazol-1-yloxymethyl)benzoate
CID 2480174
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) benzoate
CID 51041598
(6-Methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate
CID 51041600
(6-Methoxybenzotriazol-1-yl) 4-methoxybenzoate
CID 52942523
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178
3-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717877
Benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 11167476
Benzotriazol-1-yl 3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]benzoate
CID 118460255

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3-pentoxybenzoate?
The IUPAC name of benzotriazol-1-yl 3-pentoxybenzoate (CID 54569099) is benzotriazol-1-yl 3-pentoxybenzoate.
What is the SMILES notation for benzotriazol-1-yl 3-pentoxybenzoate?
The canonical SMILES for benzotriazol-1-yl 3-pentoxybenzoate is CCCCCOc1cccc(C(=O)On2nnc3ccccc32)c1.
What is the InChIKey of benzotriazol-1-yl 3-pentoxybenzoate?
The InChIKey is ZVYXYVMLPGWVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-3-6-12-23-15-9-7-8-14(13-15)18(22)24-21-17-11-5-4-10-16(17)19-20-21/h4-5,7-11,13H,2-3,6,12H2,1H3.
What are the key properties of benzotriazol-1-yl 3-pentoxybenzoate?
benzotriazol-1-yl 3-pentoxybenzoate has a molecular weight of 325.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3-pentoxybenzoate is sourced from PubChem (CID 54569099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).