1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one

C23H23Cl2N2O3+ — CID 54479430

IUPAC1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one
SMILESC=CCOC(Cn1cc[n+](CC(=O)COc2ccc(Cl)cc2)c1)c1ccccc1Cl
InChIInChI=1S/C23H23Cl2N2O3/c1-2-13-29-23(21-5-3-4-6-22(21)25)15-27-12-11-26(17-27)14-19(28)16-30-20-9-7-18(24)8-10-20/h2-12,17,23H,1,13-16H2/q+1
InChIKeyXNYHXZKDIUQKFC-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.67
Rot. Bonds11

About 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one

1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one (PubChem CID 54479430) has the molecular formula C23H23Cl2N2O3+ and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one
PubChem CID54479430
Molecular FormulaC23H23Cl2N2O3+
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one
SMILESC=CCOC(Cn1cc[n+](CC(=O)COc2ccc(Cl)cc2)c1)c1ccccc1Cl
InChIInChI=1S/C23H23Cl2N2O3/c1-2-13-29-23(21-5-3-4-6-22(21)25)15-27-12-11-26(17-27)14-19(28)16-30-20-9-7-18(24)8-10-20/h2-12,17,23H,1,13-16H2/q+1
InChIKeyXNYHXZKDIUQKFC-UHFFFAOYSA-N
XLogP4.67
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one (CID 54479430) is 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one is C=CCOC(Cn1cc[n+](CC(=O)COc2ccc(Cl)cc2)c1)c1ccccc1Cl.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one?
The InChIKey is XNYHXZKDIUQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N2O3/c1-2-13-29-23(21-5-3-4-6-22(21)25)15-27-12-11-26(17-27)14-19(28)16-30-20-9-7-18(24)8-10-20/h2-12,17,23H,1,13-16H2/q+1.
What are the key properties of 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one?
1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one has a molecular weight of 446.35 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[3-[2-(2-chlorophenyl)-2-prop-2-enoxyethyl]imidazol-1-ium-1-yl]propan-2-one is sourced from PubChem (CID 54479430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).