2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate

C16H13BrN4O3 — CID 18080462

IUPAC2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate
SMILESO=C(OCCOc1cccc(Br)c1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H13BrN4O3/c17-13-4-2-6-15(10-13)23-7-8-24-16(22)12-3-1-5-14(9-12)21-11-18-19-20-21/h1-6,9-11H,7-8H2
InChIKeyZPQMUDCRDSSBKI-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.66
Rot. Bonds6

About 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate

2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate (PubChem CID 18080462) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate
PubChem CID18080462
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate
SMILESO=C(OCCOc1cccc(Br)c1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H13BrN4O3/c17-13-4-2-6-15(10-13)23-7-8-24-16(22)12-3-1-5-14(9-12)21-11-18-19-20-21/h1-6,9-11H,7-8H2
InChIKeyZPQMUDCRDSSBKI-UHFFFAOYSA-N
XLogP2.66
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
2-[3-(tetrazol-1-yl)phenoxy]ethanamine
CID 45157260
N-[2-(3-methylphenoxy)ethyl]-3-(tetrazol-1-yl)benzamide
CID 31916303
[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
(4-chlorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194676
(2-fluorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 30393199
N-methyl-N-(2-phenoxyethyl)-3-(tetrazol-1-yl)benzamide
CID 30881718
2-(3-bromophenoxy)ethyl 5,6-dichloropyridine-3-carboxylate
CID 55314897
(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194671
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 30431324
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate (CID 18080462) is 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate is O=C(OCCOc1cccc(Br)c1)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate?
The InChIKey is ZPQMUDCRDSSBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c17-13-4-2-6-15(10-13)23-7-8-24-16(22)12-3-1-5-14(9-12)21-11-18-19-20-21/h1-6,9-11H,7-8H2.
What are the key properties of 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate?
2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate has a molecular weight of 389.21 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 18080462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).