2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde

C17H16N2O3 — CID 84756475

IUPAC2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde
SMILESCCOc1ccc(OCc2nc3ccc(C=O)cc3[nH]2)cc1
InChIInChI=1S/C17H16N2O3/c1-2-21-13-4-6-14(7-5-13)22-11-17-18-15-8-3-12(10-20)9-16(15)19-17/h3-10H,2,11H2,1H3,(H,18,19)
InChIKeyNXTSFBAMWWZTAE-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.35
Rot. Bonds6

About 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde

2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde (PubChem CID 84756475) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde
PubChem CID84756475
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde
SMILESCCOc1ccc(OCc2nc3ccc(C=O)cc3[nH]2)cc1
InChIInChI=1S/C17H16N2O3/c1-2-21-13-4-6-14(7-5-13)22-11-17-18-15-8-3-12(10-20)9-16(15)19-17/h3-10H,2,11H2,1H3,(H,18,19)
InChIKeyNXTSFBAMWWZTAE-UHFFFAOYSA-N
XLogP3.35
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-3H-benzimidazole-5-carbaldehyde
CID 45077925
6-fluoro-2-[(4-fluorophenoxy)methyl]-1H-benzimidazole
CID 23613775
2-[(4-ethoxyphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 24958354
4-[(6-methoxy-1H-benzimidazol-2-yl)methoxy]aniline
CID 65017728
2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
6-ethoxy-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole
CID 27408358
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
6-ethoxy-2-heptadecyl-1H-benzimidazole
CID 71336716
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
2-[(4-ethylphenoxy)methyl]-5,6-difluoro-1H-benzimidazole
CID 82144371
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235417
N,N-diethyl-2-[(4-phenylphenoxy)methyl]-3H-benzimidazole-5-sulfonamide
CID 3993407

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde (CID 84756475) is 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde is CCOc1ccc(OCc2nc3ccc(C=O)cc3[nH]2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde?
The InChIKey is NXTSFBAMWWZTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-21-13-4-6-14(7-5-13)22-11-17-18-15-8-3-12(10-20)9-16(15)19-17/h3-10H,2,11H2,1H3,(H,18,19).
What are the key properties of 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde?
2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde has a molecular weight of 296.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenoxy)methyl]-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 84756475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).