methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate

C23H24BrClN2O3 — CID 166088570

IUPACmethyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3cc(C)c(Br)cc3Cl)n([C@@H]3COCC3(C)C)c2c1
InChIInChI=1S/C23H24BrClN2O3/c1-13-7-15(17(25)10-16(13)24)9-21-26-18-6-5-14(22(28)29-4)8-19(18)27(21)20-11-30-12-23(20,2)3/h5-8,10,20H,9,11-12H2,1-4H3/t20-/m1/s1
InChIKeyIMBLIJAJJUZDAX-HXUWFJFHSA-N
MW491.81 g/mol
LogP5.74
Rot. Bonds4

About methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate

methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate (PubChem CID 166088570) has the molecular formula C23H24BrClN2O3 and a molecular weight of 491.81 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate
PubChem CID166088570
Molecular FormulaC23H24BrClN2O3
Molecular Weight491.81 g/mol
Exact Mass490.07
IUPAC Namemethyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3cc(C)c(Br)cc3Cl)n([C@@H]3COCC3(C)C)c2c1
InChIInChI=1S/C23H24BrClN2O3/c1-13-7-15(17(25)10-16(13)24)9-21-26-18-6-5-14(22(28)29-4)8-19(18)27(21)20-11-30-12-23(20,2)3/h5-8,10,20H,9,11-12H2,1-4H3/t20-/m1/s1
InChIKeyIMBLIJAJJUZDAX-HXUWFJFHSA-N
XLogP5.74
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.81
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate (CID 166088570) is methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(C)c(Br)cc3Cl)n([C@@H]3COCC3(C)C)c2c1.
What is the InChIKey of methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate?
The InChIKey is IMBLIJAJJUZDAX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24BrClN2O3/c1-13-7-15(17(25)10-16(13)24)9-21-26-18-6-5-14(22(28)29-4)8-19(18)27(21)20-11-30-12-23(20,2)3/h5-8,10,20H,9,11-12H2,1-4H3/t20-/m1/s1.
What are the key properties of methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate?
methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 491.81 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-chloro-5-methylphenyl)methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166088570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).