2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde

C20H18N2O2 — CID 87214846

IUPAC2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
SMILESC#CCCCCOc1ccc(-c2nc3ccc(C=O)cc3[nH]2)cc1
InChIInChI=1S/C20H18N2O2/c1-2-3-4-5-12-24-17-9-7-16(8-10-17)20-21-18-11-6-15(14-23)13-19(18)22-20/h1,6-11,13-14H,3-5,12H2,(H,21,22)
InChIKeyRRCRANQYEQMKAN-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.22
Rot. Bonds7

About 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde

2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde (PubChem CID 87214846) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
PubChem CID87214846
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
SMILESC#CCCCCOc1ccc(-c2nc3ccc(C=O)cc3[nH]2)cc1
InChIInChI=1S/C20H18N2O2/c1-2-3-4-5-12-24-17-9-7-16(8-10-17)20-21-18-11-6-15(14-23)13-19(18)22-20/h1,6-11,13-14H,3-5,12H2,(H,21,22)
InChIKeyRRCRANQYEQMKAN-UHFFFAOYSA-N
XLogP4.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide
CID 1511
Mchb-1
CID 44561533
N-[4-(1H-benzimidazol-2-yl)phenyl]furan-2-carboxamide
CID 763448
1H-Benzimidazole-2-acetonitrile, alpha-(2-furanylmethylene)-5-methyl-
CID 5768678
2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide
CID 9969021
2-(4-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide
CID 10423087
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-(4-{[1-(4-Chlorobenzyl)piperidin-4-Yl]methoxy}phenyl)-1h-Benzimidazole-5-Carboxamide
CID 11518511
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
2-(4-(4-Carbamimidoylphenoxy)phenyl)-1H-benzo[D]imidazole-6-carboximidamide
CID 456167
2-(5-{4-[amino(Imino)methyl]phenyl}-2-Furyl)-1h-Benzimidazole-5-Carboximidamide
CID 459929
N-1H-Benzimidazol-2-yl-4-methoxybenzamide
CID 2081294

Frequently Asked Questions

What is the IUPAC name of 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde (CID 87214846) is 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde is C#CCCCCOc1ccc(-c2nc3ccc(C=O)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde?
The InChIKey is RRCRANQYEQMKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-2-3-4-5-12-24-17-9-7-16(8-10-17)20-21-18-11-6-15(14-23)13-19(18)22-20/h1,6-11,13-14H,3-5,12H2,(H,21,22).
What are the key properties of 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde?
2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde has a molecular weight of 318.38 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 87214846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).