2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde

C18H16N4O4 — CID 21026309

IUPAC2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde
SMILESCOc1ccc2nc(C(O)C(O)c3nc4ccc(C=O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H16N4O4/c1-26-10-3-5-12-14(7-10)22-18(20-12)16(25)15(24)17-19-11-4-2-9(8-23)6-13(11)21-17/h2-8,15-16,24-25H,1H3,(H,19,21)(H,20,22)
InChIKeyLNHILHRACMWOMT-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.03
Rot. Bonds5

About 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde

2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde (PubChem CID 21026309) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde
PubChem CID21026309
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde
SMILESCOc1ccc2nc(C(O)C(O)c3nc4ccc(C=O)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H16N4O4/c1-26-10-3-5-12-14(7-10)22-18(20-12)16(25)15(24)17-19-11-4-2-9(8-23)6-13(11)21-17/h2-8,15-16,24-25H,1H3,(H,19,21)(H,20,22)
InChIKeyLNHILHRACMWOMT-UHFFFAOYSA-N
XLogP2.03
TPSA124.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde (CID 21026309) is 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde is COc1ccc2nc(C(O)C(O)c3nc4ccc(C=O)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde?
The InChIKey is LNHILHRACMWOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-26-10-3-5-12-14(7-10)22-18(20-12)16(25)15(24)17-19-11-4-2-9(8-23)6-13(11)21-17/h2-8,15-16,24-25H,1H3,(H,19,21)(H,20,22).
What are the key properties of 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde?
2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde has a molecular weight of 352.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 21026309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).