4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide

C26H22N4O3 — CID 91582679

IUPAC4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(-c3ccccn3)c(C3=COC=C(CC4=CC=CCC4)O3)[nH]2)cc1
InChIInChI=1S/C26H22N4O3/c27-25(31)18-9-11-19(12-10-18)26-29-23(21-8-4-5-13-28-21)24(30-26)22-16-32-15-20(33-22)14-17-6-2-1-3-7-17/h1-2,4-6,8-13,15-16H,3,7,14H2,(H2,27,31)(H,29,30)
InChIKeyZRQHKQFNODZRTM-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.09
Rot. Bonds6

About 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide

4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide (PubChem CID 91582679) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide
PubChem CID91582679
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(-c3ccccn3)c(C3=COC=C(CC4=CC=CCC4)O3)[nH]2)cc1
InChIInChI=1S/C26H22N4O3/c27-25(31)18-9-11-19(12-10-18)26-29-23(21-8-4-5-13-28-21)24(30-26)22-16-32-15-20(33-22)14-17-6-2-1-3-7-17/h1-2,4-6,8-13,15-16H,3,7,14H2,(H2,27,31)(H,29,30)
InChIKeyZRQHKQFNODZRTM-UHFFFAOYSA-N
XLogP5.09
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide?
The IUPAC name of 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide (CID 91582679) is 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide.
What is the SMILES notation for 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide?
The canonical SMILES for 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide is NC(=O)c1ccc(-c2nc(-c3ccccn3)c(C3=COC=C(CC4=CC=CCC4)O3)[nH]2)cc1.
What is the InChIKey of 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide?
The InChIKey is ZRQHKQFNODZRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-25(31)18-9-11-19(12-10-18)26-29-23(21-8-4-5-13-28-21)24(30-26)22-16-32-15-20(33-22)14-17-6-2-1-3-7-17/h1-2,4-6,8-13,15-16H,3,7,14H2,(H2,27,31)(H,29,30).
What are the key properties of 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide?
4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide has a molecular weight of 438.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide is sourced from PubChem (CID 91582679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).