ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate

C22H28ClN3O2 — CID 175096645

IUPACethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate
SMILESCCOC(=O)CC(C)c1ccc2c(c1C)N(c1ccc(C)c(CCl)c1)NN2C
InChIInChI=1S/C22H28ClN3O2/c1-6-28-21(27)11-15(3)19-9-10-20-22(16(19)4)26(24-25(20)5)18-8-7-14(2)17(12-18)13-23/h7-10,12,15,24H,6,11,13H2,1-5H3
InChIKeyCWSDVKFBOZPKGQ-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.11
Rot. Bonds6

About ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate

ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate (PubChem CID 175096645) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate
PubChem CID175096645
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Nameethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate
SMILESCCOC(=O)CC(C)c1ccc2c(c1C)N(c1ccc(C)c(CCl)c1)NN2C
InChIInChI=1S/C22H28ClN3O2/c1-6-28-21(27)11-15(3)19-9-10-20-22(16(19)4)26(24-25(20)5)18-8-7-14(2)17(12-18)13-23/h7-10,12,15,24H,6,11,13H2,1-5H3
InChIKeyCWSDVKFBOZPKGQ-UHFFFAOYSA-N
XLogP5.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate?
The IUPAC name of ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate (CID 175096645) is ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate is CCOC(=O)CC(C)c1ccc2c(c1C)N(c1ccc(C)c(CCl)c1)NN2C.
What is the InChIKey of ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate?
The InChIKey is CWSDVKFBOZPKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-6-28-21(27)11-15(3)19-9-10-20-22(16(19)4)26(24-25(20)5)18-8-7-14(2)17(12-18)13-23/h7-10,12,15,24H,6,11,13H2,1-5H3.
What are the key properties of ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate?
ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate has a molecular weight of 401.94 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate is sourced from PubChem (CID 175096645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).