2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide

C24H22N4O5 — CID 170171494

IUPAC2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide
SMILESCC(C)(O)Cn1c(NC(=O)c2ccnc(Oc3cccc(O)c3C=O)c2)nc2ccccc21
InChIInChI=1S/C24H22N4O5/c1-24(2,32)14-28-18-7-4-3-6-17(18)26-23(28)27-22(31)15-10-11-25-21(12-15)33-20-9-5-8-19(30)16(20)13-29/h3-13,30,32H,14H2,1-2H3,(H,26,27,31)
InChIKeyLMDCWVVDFFFJDY-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.76
Rot. Bonds7

About 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide

2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 170171494) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide
PubChem CID170171494
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide
SMILESCC(C)(O)Cn1c(NC(=O)c2ccnc(Oc3cccc(O)c3C=O)c2)nc2ccccc21
InChIInChI=1S/C24H22N4O5/c1-24(2,32)14-28-18-7-4-3-6-17(18)26-23(28)27-22(31)15-10-11-25-21(12-15)33-20-9-5-8-19(30)16(20)13-29/h3-13,30,32H,14H2,1-2H3,(H,26,27,31)
InChIKeyLMDCWVVDFFFJDY-UHFFFAOYSA-N
XLogP3.76
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide (CID 170171494) is 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide is CC(C)(O)Cn1c(NC(=O)c2ccnc(Oc3cccc(O)c3C=O)c2)nc2ccccc21.
What is the InChIKey of 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide?
The InChIKey is LMDCWVVDFFFJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-24(2,32)14-28-18-7-4-3-6-17(18)26-23(28)27-22(31)15-10-11-25-21(12-15)33-20-9-5-8-19(30)16(20)13-29/h3-13,30,32H,14H2,1-2H3,(H,26,27,31).
What are the key properties of 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide?
2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170171494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).