methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate

C19H21N3O3 — CID 152548050

IUPACmethyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)nnn2C)c1ccc(C)c(CO)c1
InChIInChI=1S/C19H21N3O3/c1-12-4-6-14(10-15(12)11-23)16(19(24)25-3)8-13-5-7-18-17(9-13)20-21-22(18)2/h4-7,9-10,16,23H,8,11H2,1-3H3
InChIKeyYMXBAFGUZKFVBH-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.27
Rot. Bonds5

About methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate

methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate (PubChem CID 152548050) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
PubChem CID152548050
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)nnn2C)c1ccc(C)c(CO)c1
InChIInChI=1S/C19H21N3O3/c1-12-4-6-14(10-15(12)11-23)16(19(24)25-3)8-13-5-7-18-17(9-13)20-21-22(18)2/h4-7,9-10,16,23H,8,11H2,1-3H3
InChIKeyYMXBAFGUZKFVBH-UHFFFAOYSA-N
XLogP2.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate (CID 152548050) is methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate is COC(=O)C(Cc1ccc2c(c1)nnn2C)c1ccc(C)c(CO)c1.
What is the InChIKey of methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is YMXBAFGUZKFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-4-6-14(10-15(12)11-23)16(19(24)25-3)8-13-5-7-18-17(9-13)20-21-22(18)2/h4-7,9-10,16,23H,8,11H2,1-3H3.
What are the key properties of methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 339.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 152548050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).