ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C23H31N3O3 — CID 166852513

IUPACethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(C)c(CO)c1)c1ccc2c(c1C)NN(C)N2CC
InChIInChI=1S/C23H31N3O3/c1-6-26-21-11-10-19(16(4)23(21)24-25(26)5)20(13-22(28)29-7-2)17-9-8-15(3)18(12-17)14-27/h8-12,20,24,27H,6-7,13-14H2,1-5H3/t20-/m0/s1
InChIKeyDNNWKRAPWHWGPF-FQEVSTJZSA-N
MW397.52 g/mol
LogP3.89
Rot. Bonds7

About ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 166852513) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID166852513
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(C)c(CO)c1)c1ccc2c(c1C)NN(C)N2CC
InChIInChI=1S/C23H31N3O3/c1-6-26-21-11-10-19(16(4)23(21)24-25(26)5)20(13-22(28)29-7-2)17-9-8-15(3)18(12-17)14-27/h8-12,20,24,27H,6-7,13-14H2,1-5H3/t20-/m0/s1
InChIKeyDNNWKRAPWHWGPF-FQEVSTJZSA-N
XLogP3.89
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 166852513) is ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCOC(=O)C[C@@H](c1ccc(C)c(CO)c1)c1ccc2c(c1C)NN(C)N2CC.
What is the InChIKey of ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is DNNWKRAPWHWGPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-6-26-21-11-10-19(16(4)23(21)24-25(26)5)20(13-22(28)29-7-2)17-9-8-15(3)18(12-17)14-27/h8-12,20,24,27H,6-7,13-14H2,1-5H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 397.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 166852513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).