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

C24H24ClN3O3 — CID 58740802

IUPAC(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cc2ncc(-c3ccc(Cl)cc3)[nH]2)cc1)NOC1CCCCO1
InChIInChI=1S/C24H24ClN3O3/c25-20-11-9-19(10-12-20)21-16-26-22(27-21)15-18-6-4-17(5-7-18)8-13-23(29)28-31-24-3-1-2-14-30-24/h4-13,16,24H,1-3,14-15H2,(H,26,27)(H,28,29)/b13-8+
InChIKeyJLPSMFBXZQAPHP-MDWZMJQESA-N
MW437.93 g/mol
LogP4.91
Rot. Bonds7

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

(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 58740802) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is (E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID58740802
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cc2ncc(-c3ccc(Cl)cc3)[nH]2)cc1)NOC1CCCCO1
InChIInChI=1S/C24H24ClN3O3/c25-20-11-9-19(10-12-20)21-16-26-22(27-21)15-18-6-4-17(5-7-18)8-13-23(29)28-31-24-3-1-2-14-30-24/h4-13,16,24H,1-3,14-15H2,(H,26,27)(H,28,29)/b13-8+
InChIKeyJLPSMFBXZQAPHP-MDWZMJQESA-N
XLogP4.91
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 58740802) is (E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1ccc(Cc2ncc(-c3ccc(Cl)cc3)[nH]2)cc1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is JLPSMFBXZQAPHP-MDWZMJQESA-N. The full InChI is InChI=1S/C24H24ClN3O3/c25-20-11-9-19(10-12-20)21-16-26-22(27-21)15-18-6-4-17(5-7-18)8-13-23(29)28-31-24-3-1-2-14-30-24/h4-13,16,24H,1-3,14-15H2,(H,26,27)(H,28,29)/b13-8+.
What are the key properties of (E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 437.93 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 58740802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).