ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C20H22FN3O3 — CID 118169987

IUPACethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1F
InChIInChI=1S/C20H22FN3O3/c1-4-27-18(26)10-16(13-6-5-12(2)14(9-13)11-25)15-7-8-17-20(19(15)21)22-23-24(17)3/h5-9,16,25H,4,10-11H2,1-3H3
InChIKeyKYEKXCSTTLHTLA-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 118169987) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID118169987
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nameethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1F
InChIInChI=1S/C20H22FN3O3/c1-4-27-18(26)10-16(13-6-5-12(2)14(9-13)11-25)15-7-8-17-20(19(15)21)22-23-24(17)3/h5-9,16,25H,4,10-11H2,1-3H3
InChIKeyKYEKXCSTTLHTLA-UHFFFAOYSA-N
XLogP2.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 118169987) is ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1F.
What is the InChIKey of ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is KYEKXCSTTLHTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-4-27-18(26)10-16(13-6-5-12(2)14(9-13)11-25)15-7-8-17-20(19(15)21)22-23-24(17)3/h5-9,16,25H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 371.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 118169987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).