3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

C19H26ClN3O3 — CID 135124011

IUPAC3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
SMILESCCCn1cc(COC(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C19H26ClN3O3/c1-5-8-23-11-16(21-22-23)12-26-17(19(3,4)18(24)25)14-7-6-13(2)15(9-14)10-20/h6-7,9,11,17H,5,8,10,12H2,1-4H3,(H,24,25)
InChIKeyBFHNDQDCZCWLGH-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.10
Rot. Bonds9

About 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid (PubChem CID 135124011) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
PubChem CID135124011
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
SMILESCCCn1cc(COC(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)O)nn1
InChIInChI=1S/C19H26ClN3O3/c1-5-8-23-11-16(21-22-23)12-26-17(19(3,4)18(24)25)14-7-6-13(2)15(9-14)10-20/h6-7,9,11,17H,5,8,10,12H2,1-4H3,(H,24,25)
InChIKeyBFHNDQDCZCWLGH-UHFFFAOYSA-N
XLogP4.10
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.10
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 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?
The IUPAC name of 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid (CID 135124011) is 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid.
What is the SMILES notation for 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?
The canonical SMILES for 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid is CCCn1cc(COC(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)O)nn1.
What is the InChIKey of 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?
The InChIKey is BFHNDQDCZCWLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-5-8-23-11-16(21-22-23)12-26-17(19(3,4)18(24)25)14-7-6-13(2)15(9-14)10-20/h6-7,9,11,17H,5,8,10,12H2,1-4H3,(H,24,25).
What are the key properties of 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?
3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid has a molecular weight of 379.89 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid is sourced from PubChem (CID 135124011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).