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

C20H24ClN3O2 — CID 175096453

IUPAC3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid
SMILESCc1ccc(N2NN(C)c3ccc(C(C)CC(=O)O)c(C)c32)cc1CCl
InChIInChI=1S/C20H24ClN3O2/c1-12-5-6-16(10-15(12)11-21)24-20-14(3)17(13(2)9-19(25)26)7-8-18(20)23(4)22-24/h5-8,10,13,22H,9,11H2,1-4H3,(H,25,26)
InChIKeyYKNXYHAMDIJMEW-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.63
Rot. Bonds5

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

3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid (PubChem CID 175096453) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid
PubChem CID175096453
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid
SMILESCc1ccc(N2NN(C)c3ccc(C(C)CC(=O)O)c(C)c32)cc1CCl
InChIInChI=1S/C20H24ClN3O2/c1-12-5-6-16(10-15(12)11-21)24-20-14(3)17(13(2)9-19(25)26)7-8-18(20)23(4)22-24/h5-8,10,13,22H,9,11H2,1-4H3,(H,25,26)
InChIKeyYKNXYHAMDIJMEW-UHFFFAOYSA-N
XLogP4.63
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid?
The IUPAC name of 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid (CID 175096453) is 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid.
What is the SMILES notation for 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid?
The canonical SMILES for 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid is Cc1ccc(N2NN(C)c3ccc(C(C)CC(=O)O)c(C)c32)cc1CCl.
What is the InChIKey of 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid?
The InChIKey is YKNXYHAMDIJMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-12-5-6-16(10-15(12)11-21)24-20-14(3)17(13(2)9-19(25)26)7-8-18(20)23(4)22-24/h5-8,10,13,22H,9,11H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid?
3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid has a molecular weight of 373.88 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid is sourced from PubChem (CID 175096453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).