(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

C26H27N3O4 — CID 58740807

IUPAC(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCC(=O)c1[nH]c(Cc2ccc(/C=C/C(=O)NOC3CCCCO3)cc2)nc1-c1ccccc1
InChIInChI=1S/C26H27N3O4/c1-18(30)25-26(21-7-3-2-4-8-21)28-22(27-25)17-20-12-10-19(11-13-20)14-15-23(31)29-33-24-9-5-6-16-32-24/h2-4,7-8,10-15,24H,5-6,9,16-17H2,1H3,(H,27,28)(H,29,31)/b15-14+
InChIKeyLBAGZPHLNUKBSJ-CCEZHUSRSA-N
MW445.52 g/mol
LogP4.46
Rot. Bonds8

About (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 58740807) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID58740807
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCC(=O)c1[nH]c(Cc2ccc(/C=C/C(=O)NOC3CCCCO3)cc2)nc1-c1ccccc1
InChIInChI=1S/C26H27N3O4/c1-18(30)25-26(21-7-3-2-4-8-21)28-22(27-25)17-20-12-10-19(11-13-20)14-15-23(31)29-33-24-9-5-6-16-32-24/h2-4,7-8,10-15,24H,5-6,9,16-17H2,1H3,(H,27,28)(H,29,31)/b15-14+
InChIKeyLBAGZPHLNUKBSJ-CCEZHUSRSA-N
XLogP4.46
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 58740807) is (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is CC(=O)c1[nH]c(Cc2ccc(/C=C/C(=O)NOC3CCCCO3)cc2)nc1-c1ccccc1.
What is the InChIKey of (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is LBAGZPHLNUKBSJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18(30)25-26(21-7-3-2-4-8-21)28-22(27-25)17-20-12-10-19(11-13-20)14-15-23(31)29-33-24-9-5-6-16-32-24/h2-4,7-8,10-15,24H,5-6,9,16-17H2,1H3,(H,27,28)(H,29,31)/b15-14+.
What are the key properties of (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 445.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 58740807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).