1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate

C24H21BrN4O4 — CID 67226310

IUPAC1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Br)cc1Oc1ccc2c(c1)ncn2C.Cn1cnc2cc(O)ccc21
InChIInChI=1S/C16H13BrN2O3.C8H8N2O/c1-19-9-18-13-8-11(4-6-14(13)19)22-15-7-10(17)3-5-12(15)16(20)21-2;1-10-5-9-7-4-6(11)2-3-8(7)10/h3-9H,1-2H3;2-5,11H,1H3
InChIKeyQHETYFCNBKUOFA-UHFFFAOYSA-N
MW509.36 g/mol
LogP5.19
Rot. Bonds3

About 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate

1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate (PubChem CID 67226310) has the molecular formula C24H21BrN4O4 and a molecular weight of 509.36 g/mol. Its IUPAC name is 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate.

Molecular Properties

Compound Name1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate
PubChem CID67226310
Molecular FormulaC24H21BrN4O4
Molecular Weight509.36 g/mol
Exact Mass508.07
IUPAC Name1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Br)cc1Oc1ccc2c(c1)ncn2C.Cn1cnc2cc(O)ccc21
InChIInChI=1S/C16H13BrN2O3.C8H8N2O/c1-19-9-18-13-8-11(4-6-14(13)19)22-15-7-10(17)3-5-12(15)16(20)21-2;1-10-5-9-7-4-6(11)2-3-8(7)10/h3-9H,1-2H3;2-5,11H,1H3
InChIKeyQHETYFCNBKUOFA-UHFFFAOYSA-N
XLogP5.19
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-methyl 2-O-(1-methylbenzimidazol-5-yl) benzene-1,2-dicarboxylate
CID 90538186
methyl 1,6-dimethylbenzimidazole-5-carboxylate
CID 121006340
methyl 6-amino-1-methylbenzimidazole-5-carboxylate
CID 131279074
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3-methylbenzimidazole-5-carboxylate
CID 68817358
(1-methylbenzimidazol-5-yl) N-ethylcarbamate
CID 90538309
(1-methylbenzimidazol-5-yl) 2-chloroacetate
CID 90538090
(1-methylbenzimidazol-5-yl) 4-bromobutanoate
CID 90538196
(1-methylbenzimidazol-5-yl) N-(2-methoxyphenyl)carbamate
CID 90538276
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
methyl 2-[(5-bromo-2-pyridinyl)oxy]-4-ethoxybenzoate
CID 168964124
methyl 4-bromo-2-ethenoxybenzoate
CID 135381779

Frequently Asked Questions

What is the IUPAC name of 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate?
The IUPAC name of 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate (CID 67226310) is 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate.
What is the SMILES notation for 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate?
The canonical SMILES for 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate is COC(=O)c1ccc(Br)cc1Oc1ccc2c(c1)ncn2C.Cn1cnc2cc(O)ccc21.
What is the InChIKey of 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate?
The InChIKey is QHETYFCNBKUOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3.C8H8N2O/c1-19-9-18-13-8-11(4-6-14(13)19)22-15-7-10(17)3-5-12(15)16(20)21-2;1-10-5-9-7-4-6(11)2-3-8(7)10/h3-9H,1-2H3;2-5,11H,1H3.
What are the key properties of 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate?
1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate has a molecular weight of 509.36 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzimidazol-5-ol;methyl 4-bromo-2-(1-methylbenzimidazol-5-yl)oxybenzoate is sourced from PubChem (CID 67226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).