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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Related Compounds

ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 122653296
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
CID 176987563
ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 167319788
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 135124013
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
CID 123775362
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-propan-2-ylphenyl)sulfonylamino]methyl]phenyl]propanoic acid
CID 122653361
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
CID 162464541
ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
CID 118170836
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 118170302
ethyl 3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]-3-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzotriazol-5-yl]propanoate
CID 166721990
ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate
CID 166721998
(3S)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170319

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).