ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane

C27H34BBr3N4O6 — CID 158462877

IUPACethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane
SMILESBrB(Br)Br.CCOC(=O)CCc1nc2ccc(O)cc2n1C.CCOC(=O)CCc1nc2ccc(OC)cc2n1C
InChIInChI=1S/C14H18N2O3.C13H16N2O3.BBr3/c1-4-19-14(17)8-7-13-15-11-6-5-10(18-3)9-12(11)16(13)2;1-3-18-13(17)7-6-12-14-10-5-4-9(16)8-11(10)15(12)2;2-1(3)4/h5-6,9H,4,7-8H2,1-3H3;4-5,8,16H,3,6-7H2,1-2H3;
InChIKeyHFKAHGUPZRZLLD-UHFFFAOYSA-N
MW761.11 g/mol
LogP6.01
Rot. Bonds9

About ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane

ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane (PubChem CID 158462877) has the molecular formula C27H34BBr3N4O6 and a molecular weight of 761.11 g/mol. Its IUPAC name is ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane.

Molecular Properties

Compound Nameethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane
PubChem CID158462877
Molecular FormulaC27H34BBr3N4O6
Molecular Weight761.11 g/mol
Exact Mass758.01
IUPAC Nameethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane
SMILESBrB(Br)Br.CCOC(=O)CCc1nc2ccc(O)cc2n1C.CCOC(=O)CCc1nc2ccc(OC)cc2n1C
InChIInChI=1S/C14H18N2O3.C13H16N2O3.BBr3/c1-4-19-14(17)8-7-13-15-11-6-5-10(18-3)9-12(11)16(13)2;1-3-18-13(17)7-6-12-14-10-5-4-9(16)8-11(10)15(12)2;2-1(3)4/h5-6,9H,4,7-8H2,1-3H3;4-5,8,16H,3,6-7H2,1-2H3;
InChIKeyHFKAHGUPZRZLLD-UHFFFAOYSA-N
XLogP6.01
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate
CID 139988251
ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate
CID 139988145
ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 72943573
ethyl 3-(5-methoxyindazol-2-yl)propanoate
CID 166786930
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
ethyl 3-methyl-2-propylbenzimidazole-5-carboxylate
CID 18681035
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate
CID 139988026
methyl 3-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]benzoate
CID 56933238
ethyl 3-(5-hydroxyindol-1-yl)propanoate
CID 24971969
3-[[6-(3-methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane?
The IUPAC name of ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane (CID 158462877) is ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane.
What is the SMILES notation for ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane?
The canonical SMILES for ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane is BrB(Br)Br.CCOC(=O)CCc1nc2ccc(O)cc2n1C.CCOC(=O)CCc1nc2ccc(OC)cc2n1C.
What is the InChIKey of ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane?
The InChIKey is HFKAHGUPZRZLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3.C13H16N2O3.BBr3/c1-4-19-14(17)8-7-13-15-11-6-5-10(18-3)9-12(11)16(13)2;1-3-18-13(17)7-6-12-14-10-5-4-9(16)8-11(10)15(12)2;2-1(3)4/h5-6,9H,4,7-8H2,1-3H3;4-5,8,16H,3,6-7H2,1-2H3;.
What are the key properties of ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane?
ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane has a molecular weight of 761.11 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-hydroxy-1-methylbenzimidazol-2-yl)propanoate;ethyl 3-(6-methoxy-1-methylbenzimidazol-2-yl)propanoate;tribromoborane is sourced from PubChem (CID 158462877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).