2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole

C23H27N3O2 — CID 91104957

IUPAC2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole
SMILESCOc1cc(-c2nc3ccccc3[nH]2)ccc1OCC1=CC(C)(C)NC1(C)C
InChIInChI=1S/C23H27N3O2/c1-22(2)13-16(23(3,4)26-22)14-28-19-11-10-15(12-20(19)27-5)21-24-17-8-6-7-9-18(17)25-21/h6-13,26H,14H2,1-5H3,(H,24,25)
InChIKeyVFPDMTLCGDCBTJ-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.70
Rot. Bonds5

About 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole

2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole (PubChem CID 91104957) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole
PubChem CID91104957
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole
SMILESCOc1cc(-c2nc3ccccc3[nH]2)ccc1OCC1=CC(C)(C)NC1(C)C
InChIInChI=1S/C23H27N3O2/c1-22(2)13-16(23(3,4)26-22)14-28-19-11-10-15(12-20(19)27-5)21-24-17-8-6-7-9-18(17)25-21/h6-13,26H,14H2,1-5H3,(H,24,25)
InChIKeyVFPDMTLCGDCBTJ-UHFFFAOYSA-N
XLogP4.70
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-1H-benzimidazole
CID 19224116
2-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-1H-benzimidazole
CID 168555287
2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
2-[3-methoxy-4-(2-phenylethoxy)phenyl]-1H-benzimidazole
CID 19224113
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-1H-benzimidazole
CID 168554144
2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
CID 168554164
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535216
2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1H-benzimidazole
CID 168553533
2-[2-(3,4-dimethoxyphenyl)phenyl]-1H-benzimidazole
CID 168554009
2-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
CID 168555101
2-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
CID 168554121

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole (CID 91104957) is 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole is COc1cc(-c2nc3ccccc3[nH]2)ccc1OCC1=CC(C)(C)NC1(C)C.
What is the InChIKey of 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole?
The InChIKey is VFPDMTLCGDCBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-22(2)13-16(23(3,4)26-22)14-28-19-11-10-15(12-20(19)27-5)21-24-17-8-6-7-9-18(17)25-21/h6-13,26H,14H2,1-5H3,(H,24,25).
What are the key properties of 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole?
2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole has a molecular weight of 377.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 91104957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).