ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate

C20H23Cl2N3O2 — CID 135149776

IUPACethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1C)N(c1ccc(Cl)c(CCl)c1)NN2C
InChIInChI=1S/C20H23Cl2N3O2/c1-4-27-19(26)10-6-14-5-9-18-20(13(14)2)25(23-24(18)3)16-7-8-17(22)15(11-16)12-21/h5,7-9,11,23H,4,6,10,12H2,1-3H3
InChIKeyDUDYYWCTGKJWLG-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.89
Rot. Bonds6

About ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate

ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate (PubChem CID 135149776) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
PubChem CID135149776
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Nameethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1C)N(c1ccc(Cl)c(CCl)c1)NN2C
InChIInChI=1S/C20H23Cl2N3O2/c1-4-27-19(26)10-6-14-5-9-18-20(13(14)2)25(23-24(18)3)16-7-8-17(22)15(11-16)12-21/h5,7-9,11,23H,4,6,10,12H2,1-3H3
InChIKeyDUDYYWCTGKJWLG-UHFFFAOYSA-N
XLogP4.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate
CID 135142060
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(4-chloro-3-methylphenyl)-2,2-dimethylpropanoate
CID 135142292
ethyl (3S)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 135142363
ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
CID 135149461
3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
CID 135149661
Ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 145208447
Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 145208811
ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 155179131
methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate
CID 155179206
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 156097781
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate
CID 156097793
ethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)propanoate
CID 166852282

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate (CID 135149776) is ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1C)N(c1ccc(Cl)c(CCl)c1)NN2C.
What is the InChIKey of ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate?
The InChIKey is DUDYYWCTGKJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-4-27-19(26)10-6-14-5-9-18-20(13(14)2)25(23-24(18)3)16-7-8-17(22)15(11-16)12-21/h5,7-9,11,23H,4,6,10,12H2,1-3H3.
What are the key properties of ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate?
ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate has a molecular weight of 408.33 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate is sourced from PubChem (CID 135149776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).