ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate

C21H22F3N3O3 — CID 118170423

IUPACethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1C(F)(F)F
InChIInChI=1S/C21H22F3N3O3/c1-4-30-18(29)10-16(13-6-5-12(2)14(9-13)11-28)15-7-8-17-20(25-26-27(17)3)19(15)21(22,23)24/h5-9,16,28H,4,10-11H2,1-3H3
InChIKeyHOBUBNASCFUQIH-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.87
Rot. Bonds6

About ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate

ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate (PubChem CID 118170423) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate
PubChem CID118170423
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Nameethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1C(F)(F)F
InChIInChI=1S/C21H22F3N3O3/c1-4-30-18(29)10-16(13-6-5-12(2)14(9-13)11-28)15-7-8-17-20(25-26-27(17)3)19(15)21(22,23)24/h5-9,16,28H,4,10-11H2,1-3H3
InChIKeyHOBUBNASCFUQIH-UHFFFAOYSA-N
XLogP3.87
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate (CID 118170423) is ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1C(F)(F)F.
What is the InChIKey of ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate?
The InChIKey is HOBUBNASCFUQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-4-30-18(29)10-16(13-6-5-12(2)14(9-13)11-28)15-7-8-17-20(25-26-27(17)3)19(15)21(22,23)24/h5-9,16,28H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate?
ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate has a molecular weight of 421.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]propanoate is sourced from PubChem (CID 118170423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).