2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol

C31H45N3O2 — CID 135549648

IUPAC2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
SMILESCCCCCCCCCCCCCCCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21
InChIInChI=1S/C31H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-34-29-20-17-16-19-28(29)33-31(34)32-25-26-24-27(36-2)21-22-30(26)35/h16-17,19-22,24-25,35H,3-15,18,23H2,1-2H3/b32-25+
InChIKeyZBJZFLSJMHEHGR-WGPBWIAQSA-N
MW491.72 g/mol
LogP8.98
Rot. Bonds18

About 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol

2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol (PubChem CID 135549648) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
PubChem CID135549648
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC Name2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
SMILESCCCCCCCCCCCCCCCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21
InChIInChI=1S/C31H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-34-29-20-17-16-19-28(29)33-31(34)32-25-26-24-27(36-2)21-22-30(26)35/h16-17,19-22,24-25,35H,3-15,18,23H2,1-2H3/b32-25+
InChIKeyZBJZFLSJMHEHGR-WGPBWIAQSA-N
XLogP8.98
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
CID 135641159
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 135685011
6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 135606674
2-[(E)-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
CID 135822358
2-(1-butylbenzimidazol-2-yl)-5-methoxyphenol
CID 136726170
2-[2-(4-methoxyphenyl)ethenyl]-1-nonylbenzimidazole
CID 5088588
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-undecylbenzimidazole
CID 6266974
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244
2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol
CID 1218144
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
1-hexyl-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
CID 18811183
3-methoxy-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007901

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol?
The IUPAC name of 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol (CID 135549648) is 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol?
The canonical SMILES for 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol is CCCCCCCCCCCCCCCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21.
What is the InChIKey of 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol?
The InChIKey is ZBJZFLSJMHEHGR-WGPBWIAQSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-34-29-20-17-16-19-28(29)33-31(34)32-25-26-24-27(36-2)21-22-30(26)35/h16-17,19-22,24-25,35H,3-15,18,23H2,1-2H3/b32-25+.
What are the key properties of 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol?
2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol has a molecular weight of 491.72 g/mol, XLogP of 8.98, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol is sourced from PubChem (CID 135549648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).