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

C22H15ClFN2O3+ — CID 123172371

IUPAC4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one
SMILESO=C(C=Cc1ccc(F)cc1)[N+]1(c2ccccc2)C(=O)NC=C1c1ccc(Cl)o1
InChIInChI=1S/C22H14ClFN2O3/c23-20-12-11-19(29-20)18-14-25-22(28)26(18,17-4-2-1-3-5-17)21(27)13-8-15-6-9-16(24)10-7-15/h1-14H/p+1
InChIKeyBLXPJLBFLLCDHF-UHFFFAOYSA-O
MW409.82 g/mol
LogP5.34
Rot. Bonds4

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

4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one (PubChem CID 123172371) has the molecular formula C22H15ClFN2O3+ and a molecular weight of 409.82 g/mol. Its IUPAC name is 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one.

Molecular Properties

Compound Name4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one
PubChem CID123172371
Molecular FormulaC22H15ClFN2O3+
Molecular Weight409.82 g/mol
Exact Mass409.07
IUPAC Name4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one
SMILESO=C(C=Cc1ccc(F)cc1)[N+]1(c2ccccc2)C(=O)NC=C1c1ccc(Cl)o1
InChIInChI=1S/C22H14ClFN2O3/c23-20-12-11-19(29-20)18-14-25-22(28)26(18,17-4-2-1-3-5-17)21(27)13-8-15-6-9-16(24)10-7-15/h1-14H/p+1
InChIKeyBLXPJLBFLLCDHF-UHFFFAOYSA-O
XLogP5.34
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.82
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one?
The IUPAC name of 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one (CID 123172371) is 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one.
What is the SMILES notation for 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one?
The canonical SMILES for 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one is O=C(C=Cc1ccc(F)cc1)[N+]1(c2ccccc2)C(=O)NC=C1c1ccc(Cl)o1.
What is the InChIKey of 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one?
The InChIKey is BLXPJLBFLLCDHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H14ClFN2O3/c23-20-12-11-19(29-20)18-14-25-22(28)26(18,17-4-2-1-3-5-17)21(27)13-8-15-6-9-16(24)10-7-15/h1-14H/p+1.
What are the key properties of 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one?
4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one has a molecular weight of 409.82 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorofuran-2-yl)-3-[3-(4-fluorophenyl)prop-2-enoyl]-3-phenyl-1H-imidazol-3-ium-2-one is sourced from PubChem (CID 123172371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).