methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate

C21H23Cl2N3O2 — CID 135124211

IUPACmethyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CCl)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C21H23Cl2N3O2/c1-12-15(7-9-17-19(12)24-25-26(17)4)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11H2,1-5H3/t18-/m0/s1
InChIKeyZUXVUANLYANISX-SFHVURJKSA-N
MW420.34 g/mol
LogP5.00
Rot. Bonds5

About methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate

methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate (PubChem CID 135124211) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
PubChem CID135124211
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Namemethyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CCl)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C21H23Cl2N3O2/c1-12-15(7-9-17-19(12)24-25-26(17)4)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11H2,1-5H3/t18-/m0/s1
InChIKeyZUXVUANLYANISX-SFHVURJKSA-N
XLogP5.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
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 (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate (CID 135124211) is methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CCl)c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The InChIKey is ZUXVUANLYANISX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-12-15(7-9-17-19(12)24-25-26(17)4)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate has a molecular weight of 420.34 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 135124211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).