(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate

C40H54N4O4 — CID 22595031

IUPAC(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate
SMILESCON1C(C)(C)CC(OC(=O)c2ccc3nn(-c4cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c5ccccc5)c4O)nc3c2)CC1(C)C
InChIInChI=1S/C40H54N4O4/c1-36(2,3)25-37(4,5)28-21-30(40(10,11)27-16-14-13-15-17-27)34(45)33(22-28)43-41-31-19-18-26(20-32(31)42-43)35(46)48-29-23-38(6,7)44(47-12)39(8,9)24-29/h13-22,29,45H,23-25H2,1-12H3
InChIKeyFNMXESJAYCSGDM-UHFFFAOYSA-N
MW654.90 g/mol
LogP8.91
Rot. Bonds8

About (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate

(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate (PubChem CID 22595031) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate.

Molecular Properties

Compound Name(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate
PubChem CID22595031
Molecular FormulaC40H54N4O4
Molecular Weight654.90 g/mol
Exact Mass654.41
IUPAC Name(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate
SMILESCON1C(C)(C)CC(OC(=O)c2ccc3nn(-c4cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c5ccccc5)c4O)nc3c2)CC1(C)C
InChIInChI=1S/C40H54N4O4/c1-36(2,3)25-37(4,5)28-21-30(40(10,11)27-16-14-13-15-17-27)34(45)33(22-28)43-41-31-19-18-26(20-32(31)42-43)35(46)48-29-23-38(6,7)44(47-12)39(8,9)24-29/h13-22,29,45H,23-25H2,1-12H3
InChIKeyFNMXESJAYCSGDM-UHFFFAOYSA-N
XLogP8.91
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate?
The IUPAC name of (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate (CID 22595031) is (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate.
What is the SMILES notation for (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate?
The canonical SMILES for (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate is CON1C(C)(C)CC(OC(=O)c2ccc3nn(-c4cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c5ccccc5)c4O)nc3c2)CC1(C)C.
What is the InChIKey of (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate?
The InChIKey is FNMXESJAYCSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O4/c1-36(2,3)25-37(4,5)28-21-30(40(10,11)27-16-14-13-15-17-27)34(45)33(22-28)43-41-31-19-18-26(20-32(31)42-43)35(46)48-29-23-38(6,7)44(47-12)39(8,9)24-29/h13-22,29,45H,23-25H2,1-12H3.
What are the key properties of (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate?
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate has a molecular weight of 654.90 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate is sourced from PubChem (CID 22595031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).