2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate

C24H27N3O4 — CID 20702866

IUPAC2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCc1ccc(OC2CC=CO2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H27N3O4/c1-4-24(2,3)23(28)30-15-13-17-11-12-21(31-22-10-7-14-29-22)20(16-17)27-25-18-8-5-6-9-19(18)26-27/h5-9,11-12,14,16,22H,4,10,13,15H2,1-3H3
InChIKeyRRXYYMYRLFIUSH-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.58
Rot. Bonds8

About 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate

2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate (PubChem CID 20702866) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate
PubChem CID20702866
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCc1ccc(OC2CC=CO2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H27N3O4/c1-4-24(2,3)23(28)30-15-13-17-11-12-21(31-22-10-7-14-29-22)20(16-17)27-25-18-8-5-6-9-19(18)26-27/h5-9,11-12,14,16,22H,4,10,13,15H2,1-3H3
InChIKeyRRXYYMYRLFIUSH-UHFFFAOYSA-N
XLogP4.58
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile
CID 54350648
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-cyclohexylacetamide
CID 18089217
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
(6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one
CID 100641114
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
3-[[2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]acetyl]amino]-N-methylbenzamide
CID 24582103
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 160900164

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate (CID 20702866) is 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCc1ccc(OC2CC=CO2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate?
The InChIKey is RRXYYMYRLFIUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-24(2,3)23(28)30-15-13-17-11-12-21(31-22-10-7-14-29-22)20(16-17)27-25-18-8-5-6-9-19(18)26-27/h5-9,11-12,14,16,22H,4,10,13,15H2,1-3H3.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate?
2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate has a molecular weight of 421.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 20702866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).