(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride

C23H21BrCl2N2O3 — CID 15605585

IUPAC(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(C(=O)c2nc3ccc(Br)cc3[nH]2)o1.Cl
InChIInChI=1S/C23H20BrClN2O3.ClH/c1-13(2)12-29-20-7-4-16(25)9-14(20)10-17-5-8-21(30-17)22(28)23-26-18-6-3-15(24)11-19(18)27-23;/h3-9,11,13H,10,12H2,1-2H3,(H,26,27);1H
InChIKeyCIZQDFOULBELBQ-UHFFFAOYSA-N
MW524.24 g/mol
LogP6.85
Rot. Bonds7

About (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride

(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride (PubChem CID 15605585) has the molecular formula C23H21BrCl2N2O3 and a molecular weight of 524.24 g/mol. Its IUPAC name is (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride
PubChem CID15605585
Molecular FormulaC23H21BrCl2N2O3
Molecular Weight524.24 g/mol
Exact Mass522.01
IUPAC Name(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(C(=O)c2nc3ccc(Br)cc3[nH]2)o1.Cl
InChIInChI=1S/C23H20BrClN2O3.ClH/c1-13(2)12-29-20-7-4-16(25)9-14(20)10-17-5-8-21(30-17)22(28)23-26-18-6-3-15(24)11-19(18)27-23;/h3-9,11,13H,10,12H2,1-2H3,(H,26,27);1H
InChIKeyCIZQDFOULBELBQ-UHFFFAOYSA-N
XLogP6.85
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.24
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride
CID 69241633
N-tert-butyl-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 15605115
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 69242772
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
CID 158064524
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(naphthalen-1-ylmethyl)furan-2-carboxamide
CID 15605048
methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate
CID 69184599
tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid
CID 69243804
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid
CID 15604739
2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol
CID 59786404
1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride
CID 69322666
2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde
CID 59786349
6-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1-methyl-2H-imidazo[4,5-f]indazole
CID 59845856

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride?
The IUPAC name of (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride (CID 15605585) is (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride.
What is the SMILES notation for (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride?
The canonical SMILES for (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride is CC(C)COc1ccc(Cl)cc1Cc1ccc(C(=O)c2nc3ccc(Br)cc3[nH]2)o1.Cl.
What is the InChIKey of (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride?
The InChIKey is CIZQDFOULBELBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN2O3.ClH/c1-13(2)12-29-20-7-4-16(25)9-14(20)10-17-5-8-21(30-17)22(28)23-26-18-6-3-15(24)11-19(18)27-23;/h3-9,11,13H,10,12H2,1-2H3,(H,26,27);1H.
What are the key properties of (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride?
(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride has a molecular weight of 524.24 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 15605585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).