3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole

C21H19Cl2N3O3 — CID 70080806

IUPAC3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole
SMILESCOc1ccc(OCC2Nc3cccc(OC)c3N2c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-27-13-6-8-14(9-7-13)29-12-19-25-17-4-3-5-18(28-2)21(17)26(19)20-15(22)10-24-11-16(20)23/h3-11,19,25H,12H2,1-2H3
InChIKeyBBIUNTQBRWUQHI-UHFFFAOYSA-N
MW432.31 g/mol
LogP5.37
Rot. Bonds6

About 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole

3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole (PubChem CID 70080806) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole
PubChem CID70080806
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole
SMILESCOc1ccc(OCC2Nc3cccc(OC)c3N2c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-27-13-6-8-14(9-7-13)29-12-19-25-17-4-3-5-18(28-2)21(17)26(19)20-15(22)10-24-11-16(20)23/h3-11,19,25H,12H2,1-2H3
InChIKeyBBIUNTQBRWUQHI-UHFFFAOYSA-N
XLogP5.37
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole?
The IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole (CID 70080806) is 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole.
What is the SMILES notation for 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole?
The canonical SMILES for 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole is COc1ccc(OCC2Nc3cccc(OC)c3N2c2c(Cl)cncc2Cl)cc1.
What is the InChIKey of 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole?
The InChIKey is BBIUNTQBRWUQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-27-13-6-8-14(9-7-13)29-12-19-25-17-4-3-5-18(28-2)21(17)26(19)20-15(22)10-24-11-16(20)23/h3-11,19,25H,12H2,1-2H3.
What are the key properties of 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole?
3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole has a molecular weight of 432.31 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-pyridinyl)-4-methoxy-2-[(4-methoxyphenoxy)methyl]-1,2-dihydrobenzimidazole is sourced from PubChem (CID 70080806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).