ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

C21H24BrN3O3 — CID 118170818

IUPACethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CBr)c1)c1cc(OC)c2c(c1)nnn2C
InChIInChI=1S/C21H24BrN3O3/c1-5-28-20(26)11-17(14-7-6-13(2)16(8-14)12-22)15-9-18-21(19(10-15)27-4)25(3)24-23-18/h6-10,17H,5,11-12H2,1-4H3
InChIKeyQUFDWEIOFBFVBL-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.27
Rot. Bonds7

About ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 118170818) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
PubChem CID118170818
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Nameethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CBr)c1)c1cc(OC)c2c(c1)nnn2C
InChIInChI=1S/C21H24BrN3O3/c1-5-28-20(26)11-17(14-7-6-13(2)16(8-14)12-22)15-9-18-21(19(10-15)27-4)25(3)24-23-18/h6-10,17H,5,11-12H2,1-4H3
InChIKeyQUFDWEIOFBFVBL-UHFFFAOYSA-N
XLogP4.27
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (CID 118170818) is ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc(C)c(CBr)c1)c1cc(OC)c2c(c1)nnn2C.
What is the InChIKey of ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is QUFDWEIOFBFVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-5-28-20(26)11-17(14-7-6-13(2)16(8-14)12-22)15-9-18-21(19(10-15)27-4)25(3)24-23-18/h6-10,17H,5,11-12H2,1-4H3.
What are the key properties of ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 446.35 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 118170818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).