N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide

C26H25N3O3 — CID 70261169

IUPACN-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide
SMILESCO/C=C/c1ccc(C(=O)Nc2nc(-c3cccc(OC)c3)cn2C2=CC=CCC2)cc1
InChIInChI=1S/C26H25N3O3/c1-31-16-15-19-11-13-20(14-12-19)25(30)28-26-27-24(21-7-6-10-23(17-21)32-2)18-29(26)22-8-4-3-5-9-22/h3-4,6-8,10-18H,5,9H2,1-2H3,(H,27,28,30)/b16-15+
InChIKeyYYBAWSFEQXZRPL-FOCLMDBBSA-N
MW427.50 g/mol
LogP5.62
Rot. Bonds7

About N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide

N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide (PubChem CID 70261169) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide.

Molecular Properties

Compound NameN-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide
PubChem CID70261169
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide
SMILESCO/C=C/c1ccc(C(=O)Nc2nc(-c3cccc(OC)c3)cn2C2=CC=CCC2)cc1
InChIInChI=1S/C26H25N3O3/c1-31-16-15-19-11-13-20(14-12-19)25(30)28-26-27-24(21-7-6-10-23(17-21)32-2)18-29(26)22-8-4-3-5-9-22/h3-4,6-8,10-18H,5,9H2,1-2H3,(H,27,28,30)/b16-15+
InChIKeyYYBAWSFEQXZRPL-FOCLMDBBSA-N
XLogP5.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide?
The IUPAC name of N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide (CID 70261169) is N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide.
What is the SMILES notation for N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide?
The canonical SMILES for N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide is CO/C=C/c1ccc(C(=O)Nc2nc(-c3cccc(OC)c3)cn2C2=CC=CCC2)cc1.
What is the InChIKey of N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide?
The InChIKey is YYBAWSFEQXZRPL-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-31-16-15-19-11-13-20(14-12-19)25(30)28-26-27-24(21-7-6-10-23(17-21)32-2)18-29(26)22-8-4-3-5-9-22/h3-4,6-8,10-18H,5,9H2,1-2H3,(H,27,28,30)/b16-15+.
What are the key properties of N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide?
N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide has a molecular weight of 427.50 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexa-1,3-dien-1-yl-4-(3-methoxyphenyl)imidazol-2-yl]-4-[(E)-2-methoxyethenyl]benzamide is sourced from PubChem (CID 70261169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).