benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate

C28H25N3O4 — CID 22713215

IUPACbenzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)o2)cc1
InChIInChI=1S/C28H25N3O4/c1-2-3-6-19-33-23-15-13-21(14-16-23)27-18-17-26(34-27)20-9-11-22(12-10-20)28(32)35-31-25-8-5-4-7-24(25)29-30-31/h4-5,7-18H,2-3,6,19H2,1H3
InChIKeyLJQALPRZFCVSLE-UHFFFAOYSA-N
MW467.53 g/mol
LogP6.20
Rot. Bonds9

About benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate

benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate (PubChem CID 22713215) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate
PubChem CID22713215
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Namebenzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)o2)cc1
InChIInChI=1S/C28H25N3O4/c1-2-3-6-19-33-23-15-13-21(14-16-23)27-18-17-26(34-27)20-9-11-22(12-10-20)28(32)35-31-25-8-5-4-7-24(25)29-30-31/h4-5,7-18H,2-3,6,19H2,1H3
InChIKeyLJQALPRZFCVSLE-UHFFFAOYSA-N
XLogP6.20
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate (CID 22713215) is benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)o2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate?
The InChIKey is LJQALPRZFCVSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-2-3-6-19-33-23-15-13-21(14-16-23)27-18-17-26(34-27)20-9-11-22(12-10-20)28(32)35-31-25-8-5-4-7-24(25)29-30-31/h4-5,7-18H,2-3,6,19H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate?
benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate has a molecular weight of 467.53 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate is sourced from PubChem (CID 22713215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).