2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate

C21H25N3O3 — CID 170402792

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
SMILESCC(C)CC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H25N3O3/c1-14(2)12-15(3)21(26)27-11-10-16-8-9-20(25)19(13-16)24-22-17-6-4-5-7-18(17)23-24/h4-9,13-15,25H,10-12H2,1-3H3
InChIKeyJTCKLHOAKSBAIJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.89
Rot. Bonds7

About 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate (PubChem CID 170402792) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
PubChem CID170402792
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
SMILESCC(C)CC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H25N3O3/c1-14(2)12-15(3)21(26)27-11-10-16-8-9-20(25)19(13-16)24-22-17-6-4-5-7-18(17)23-24/h4-9,13-15,25H,10-12H2,1-3H3
InChIKeyJTCKLHOAKSBAIJ-UHFFFAOYSA-N
XLogP3.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate
CID 162770499
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate
CID 163479471
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896
2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
CID 151419308
2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate
CID 19996273
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole
CID 174354658

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate (CID 170402792) is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate is CC(C)CC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate?
The InChIKey is JTCKLHOAKSBAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14(2)12-15(3)21(26)27-11-10-16-8-9-20(25)19(13-16)24-22-17-6-4-5-7-18(17)23-24/h4-9,13-15,25H,10-12H2,1-3H3.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate?
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate has a molecular weight of 367.45 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate is sourced from PubChem (CID 170402792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).