2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol

C27H30N2O3 — CID 164628450

IUPAC2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESCc1cc2ncn(-c3ccc(OC(C)(C)C)cc3)c2cc1-c1ccc(OC(C)(C)O)cc1
InChIInChI=1S/C27H30N2O3/c1-18-15-24-25(16-23(18)19-7-11-22(12-8-19)32-27(5,6)30)29(17-28-24)20-9-13-21(14-10-20)31-26(2,3)4/h7-17,30H,1-6H3
InChIKeyJFMDUXOMXORZSY-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.29
Rot. Bonds5

About 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol

2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol (PubChem CID 164628450) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol
PubChem CID164628450
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESCc1cc2ncn(-c3ccc(OC(C)(C)C)cc3)c2cc1-c1ccc(OC(C)(C)O)cc1
InChIInChI=1S/C27H30N2O3/c1-18-15-24-25(16-23(18)19-7-11-22(12-8-19)32-27(5,6)30)29(17-28-24)20-9-13-21(14-10-20)31-26(2,3)4/h7-17,30H,1-6H3
InChIKeyJFMDUXOMXORZSY-UHFFFAOYSA-N
XLogP6.29
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-1-phenyl-1H-1,3-benzodiazole
CID 5329338
1-phenyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-1,3-benzodiazole
CID 5329412
1-(4-Methoxy-3-Methylbenzyl)-1,5,6,7-Tetrahydroindeno[5,6-D]imidazole
CID 73442216
1-(4-Methoxy-3-Methylbenzyl)-5,6,7,8-Tetrahydro-1h-Naphtho[2,3-D]imidazole
CID 73442217
1-(1,3-Benzodioxol-5-Ylmethyl)-5,6,7,8-Tetrahydro-1h-Naphtho[2,3-D]imidazole
CID 73442274
1,6-Bis(4-propan-2-yloxyphenyl)benzimidazole
CID 134179585
5-Methyl-1,6-bis(4-propan-2-yloxyphenyl)benzimidazole
CID 134179631
3,5-Bis(4-propan-2-yloxyphenyl)imidazo[4,5-b]pyridine
CID 134179632
2-[4-[3-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]phenoxy]propan-2-ol
CID 164610020
2-[4-[6-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenoxy]propan-2-ol
CID 164615725
5,6-dimethyl-1-(2-phenoxyethyl)-1H-1,3-benzodiazole
CID 962404
1-[4-(2-Methylphenoxy)butyl]benzimidazole
CID 2129703

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol?
The IUPAC name of 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol (CID 164628450) is 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol?
The canonical SMILES for 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol is Cc1cc2ncn(-c3ccc(OC(C)(C)C)cc3)c2cc1-c1ccc(OC(C)(C)O)cc1.
What is the InChIKey of 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol?
The InChIKey is JFMDUXOMXORZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-18-15-24-25(16-23(18)19-7-11-22(12-8-19)32-27(5,6)30)29(17-28-24)20-9-13-21(14-10-20)31-26(2,3)4/h7-17,30H,1-6H3.
What are the key properties of 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol?
2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol has a molecular weight of 430.55 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-5-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 164628450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).