methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate

C24H23N3O5 — CID 123626477

IUPACmethyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(O)c2ccc3nc(-c4ccc(OCCO)cc4)[nH]c3c2)cc1
InChIInChI=1S/C24H23N3O5/c1-31-24(30)16-2-7-18(8-3-16)25-23(29)17-6-11-20-21(14-17)27-22(26-20)15-4-9-19(10-5-15)32-13-12-28/h2-11,14,23,25,28-29H,12-13H2,1H3,(H,26,27)
InChIKeyZWRQOAVAVHRRCX-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.49
Rot. Bonds8

About methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate

methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate (PubChem CID 123626477) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate
PubChem CID123626477
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namemethyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(O)c2ccc3nc(-c4ccc(OCCO)cc4)[nH]c3c2)cc1
InChIInChI=1S/C24H23N3O5/c1-31-24(30)16-2-7-18(8-3-16)25-23(29)17-6-11-20-21(14-17)27-22(26-20)15-4-9-19(10-5-15)32-13-12-28/h2-11,14,23,25,28-29H,12-13H2,1H3,(H,26,27)
InChIKeyZWRQOAVAVHRRCX-UHFFFAOYSA-N
XLogP3.49
TPSA116.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide
CID 58409034
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
2-[(2-phenyl-3H-benzimidazol-5-yl)oxy]ethanol
CID 84816371
methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 3568302
N-(1H-indol-6-yl)-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide
CID 67686907
2-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethanone
CID 148607939
methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride
CID 23085771

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate?
The IUPAC name of methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate (CID 123626477) is methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate?
The canonical SMILES for methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate is COC(=O)c1ccc(NC(O)c2ccc3nc(-c4ccc(OCCO)cc4)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate?
The InChIKey is ZWRQOAVAVHRRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-31-24(30)16-2-7-18(8-3-16)25-23(29)17-6-11-20-21(14-17)27-22(26-20)15-4-9-19(10-5-15)32-13-12-28/h2-11,14,23,25,28-29H,12-13H2,1H3,(H,26,27).
What are the key properties of methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate?
methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate has a molecular weight of 433.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[hydroxy-[2-[4-(2-hydroxyethoxy)phenyl]-3H-benzimidazol-5-yl]methyl]amino]benzoate is sourced from PubChem (CID 123626477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).