methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate

C28H30ClN3O6 — CID 142064612

IUPACmethyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(CC(C)(C)NCC(O)COc3cccc4[nH]c(=O)[nH]c34)cc2)c(Cl)c1
InChIInChI=1S/C28H30ClN3O6/c1-28(2,30-15-19(33)16-37-24-6-4-5-22-25(24)32-27(35)31-22)14-17-7-10-20(11-8-17)38-23-12-9-18(13-21(23)29)26(34)36-3/h4-13,19,30,33H,14-16H2,1-3H3,(H2,31,32,35)
InChIKeyQVLDCQYMPIOYNN-UHFFFAOYSA-N
MW540.02 g/mol
LogP4.44
Rot. Bonds11

About methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate

methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate (PubChem CID 142064612) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate
PubChem CID142064612
Molecular FormulaC28H30ClN3O6
Molecular Weight540.02 g/mol
Exact Mass539.18
IUPAC Namemethyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(CC(C)(C)NCC(O)COc3cccc4[nH]c(=O)[nH]c34)cc2)c(Cl)c1
InChIInChI=1S/C28H30ClN3O6/c1-28(2,30-15-19(33)16-37-24-6-4-5-22-25(24)32-27(35)31-22)14-17-7-10-20(11-8-17)38-23-12-9-18(13-21(23)29)26(34)36-3/h4-13,19,30,33H,14-16H2,1-3H3,(H2,31,32,35)
InChIKeyQVLDCQYMPIOYNN-UHFFFAOYSA-N
XLogP4.44
TPSA125.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[4-[2-[[(2S)-3-(2H-benzotriazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]methyl]benzoate
CID 15429150
2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide
CID 10186880
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
6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;methane
CID 159963015
(2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol
CID 58591974
6-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;hydrochloride
CID 21183054
methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate
CID 58027450
1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride
CID 159918799
1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride
CID 90961494
ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate
CID 20750139
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate?
The IUPAC name of 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) is methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(CC(C)(C)NCC(O)COc3cccc4[nH]c(=O)[nH]c34)cc2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate?
The InChIKey is QVLDCQYMPIOYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6/c1-28(2,30-15-19(33)16-37-24-6-4-5-22-25(24)32-27(35)31-22)14-17-7-10-20(11-8-17)38-23-12-9-18(13-21(23)29)26(34)36-3/h4-13,19,30,33H,14-16H2,1-3H3,(H2,31,32,35).
What are the key properties of methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate?
methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate has a molecular weight of 540.02 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate is sourced from PubChem (CID 142064612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).