5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one

C23H17ClN2O4 — CID 89432971

IUPAC5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one
SMILESO=C(/C=C/c1ccc(CO)cc1)c1cccc(-n2cc(-c3ccc(Cl)o3)[nH]c2=O)c1
InChIInChI=1S/C23H17ClN2O4/c24-22-11-10-21(30-22)19-13-26(23(29)25-19)18-3-1-2-17(12-18)20(28)9-8-15-4-6-16(14-27)7-5-15/h1-13,27H,14H2,(H,25,29)/b9-8+
InChIKeyMBAPLEXMSAFDIT-CMDGGOBGSA-N
MW420.85 g/mol
LogP4.47
Rot. Bonds6

About 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one

5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one (PubChem CID 89432971) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one
PubChem CID89432971
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one
SMILESO=C(/C=C/c1ccc(CO)cc1)c1cccc(-n2cc(-c3ccc(Cl)o3)[nH]c2=O)c1
InChIInChI=1S/C23H17ClN2O4/c24-22-11-10-21(30-22)19-13-26(23(29)25-19)18-3-1-2-17(12-18)20(28)9-8-15-4-6-16(14-27)7-5-15/h1-13,27H,14H2,(H,25,29)/b9-8+
InChIKeyMBAPLEXMSAFDIT-CMDGGOBGSA-N
XLogP4.47
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one?
The IUPAC name of 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one (CID 89432971) is 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one.
What is the SMILES notation for 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one?
The canonical SMILES for 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one is O=C(/C=C/c1ccc(CO)cc1)c1cccc(-n2cc(-c3ccc(Cl)o3)[nH]c2=O)c1.
What is the InChIKey of 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one?
The InChIKey is MBAPLEXMSAFDIT-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c24-22-11-10-21(30-22)19-13-26(23(29)25-19)18-3-1-2-17(12-18)20(28)9-8-15-4-6-16(14-27)7-5-15/h1-13,27H,14H2,(H,25,29)/b9-8+.
What are the key properties of 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one?
5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one has a molecular weight of 420.85 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorofuran-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 89432971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).