benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone

C21H17N3O3 — CID 4952668

IUPACbenzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCOc2ccccc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C21H17N3O3/c25-21(24-20-9-5-4-8-19(20)22-23-24)16-10-12-18(13-11-16)27-15-14-26-17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyVQUZXWRUJZIQMX-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.58
Rot. Bonds6

About benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone

benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone (PubChem CID 4952668) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
PubChem CID4952668
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Namebenzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCOc2ccccc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C21H17N3O3/c25-21(24-20-9-5-4-8-19(20)22-23-24)16-10-12-18(13-11-16)27-15-14-26-17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyVQUZXWRUJZIQMX-UHFFFAOYSA-N
XLogP3.58
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954258
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
CID 56988742
benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone
CID 57035155
benzotriazol-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 1287646
benzotriazol-1-yl-[4-(diethylamino)phenyl]methanone
CID 690503
benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
CID 56996781
benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
CID 57003578
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
benzotriazol-1-yl-(3,5-dichlorophenyl)methanone
CID 146164024
(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
CID 67689549
benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 5132815

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone (CID 4952668) is benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone is O=C(c1ccc(OCCOc2ccccc2)cc1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone?
The InChIKey is VQUZXWRUJZIQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-21(24-20-9-5-4-8-19(20)22-23-24)16-10-12-18(13-11-16)27-15-14-26-17-6-2-1-3-7-17/h1-13H,14-15H2.
What are the key properties of benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone?
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone has a molecular weight of 359.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone is sourced from PubChem (CID 4952668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).