methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate

C28H32N4O5 — CID 15429150

IUPACmethyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4n[nH]nc34)cc2)cc1
InChIInChI=1S/C28H32N4O5/c1-28(2,29-16-22(33)18-37-25-6-4-5-24-26(25)31-32-30-24)15-19-9-13-23(14-10-19)36-17-20-7-11-21(12-8-20)27(34)35-3/h4-14,22,29,33H,15-18H2,1-3H3,(H,30,31,32)/t22-/m0/s1
InChIKeyMLZUICDYLKMERP-QFIPXVFZSA-N
MW504.59 g/mol
LogP3.67
Rot. Bonds12

About methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate

methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate (PubChem CID 15429150) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate
PubChem CID15429150
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Namemethyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4n[nH]nc34)cc2)cc1
InChIInChI=1S/C28H32N4O5/c1-28(2,29-16-22(33)18-37-25-6-4-5-24-26(25)31-32-30-24)15-19-9-13-23(14-10-19)36-17-20-7-11-21(12-8-20)27(34)35-3/h4-14,22,29,33H,15-18H2,1-3H3,(H,30,31,32)/t22-/m0/s1
InChIKeyMLZUICDYLKMERP-QFIPXVFZSA-N
XLogP3.67
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate
CID 142064612
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862
1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone
CID 54341948
4-[2-[[2-hydroxy-3-(2-propylphenoxy)propyl]amino]-2-methylpropyl]phenol
CID 21312383
6-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;hydrochloride
CID 21183054
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-methylphenoxy)propan-2-ol;hydrochloride
CID 22640931
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 22957856
1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride
CID 90961494
6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]hexanamide
CID 22087198
methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate
CID 58027450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate (CID 15429150) is methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4n[nH]nc34)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate?
The InChIKey is MLZUICDYLKMERP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2,29-16-22(33)18-37-25-6-4-5-24-26(25)31-32-30-24)15-19-9-13-23(14-10-19)36-17-20-7-11-21(12-8-20)27(34)35-3/h4-14,22,29,33H,15-18H2,1-3H3,(H,30,31,32)/t22-/m0/s1.
What are the key properties of methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate has a molecular weight of 504.59 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 15429150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).