methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate

C23H30ClN3O2 — CID 155179206

IUPACmethyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CCl)c1)c1ccc2c(c1C)NN(C)N2C
InChIInChI=1S/C23H30ClN3O2/c1-14-8-9-16(12-17(14)13-24)20(23(3,4)22(28)29-7)18-10-11-19-21(15(18)2)25-27(6)26(19)5/h8-12,20,25H,13H2,1-7H3
InChIKeySWUHWUKQTSPZTP-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.00
Rot. Bonds5

About methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate

methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate (PubChem CID 155179206) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate
PubChem CID155179206
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Namemethyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CCl)c1)c1ccc2c(c1C)NN(C)N2C
InChIInChI=1S/C23H30ClN3O2/c1-14-8-9-16(12-17(14)13-24)20(23(3,4)22(28)29-7)18-10-11-19-21(15(18)2)25-27(6)26(19)5/h8-12,20,25H,13H2,1-7H3
InChIKeySWUHWUKQTSPZTP-UHFFFAOYSA-N
XLogP5.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 55.00
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 methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate?
The IUPAC name of methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate (CID 155179206) is methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate?
The canonical SMILES for methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate is COC(=O)C(C)(C)C(c1ccc(C)c(CCl)c1)c1ccc2c(c1C)NN(C)N2C.
What is the InChIKey of methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate?
The InChIKey is SWUHWUKQTSPZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-14-8-9-16(12-17(14)13-24)20(23(3,4)22(28)29-7)18-10-11-19-21(15(18)2)25-27(6)26(19)5/h8-12,20,25H,13H2,1-7H3.
What are the key properties of methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate?
methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate has a molecular weight of 415.97 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate is sourced from PubChem (CID 155179206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).