(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one

C22H18N2O3 — CID 162671050

IUPAC(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1OC
InChIInChI=1S/C22H18N2O3/c1-3-14-27-21-11-5-17(15-22(21)26-2)4-10-20(25)18-6-8-19(9-7-18)24-13-12-23-16-24/h1,4-13,15-16H,14H2,2H3/b10-4+
InChIKeyVNMNPXUSEUDRAE-ONNFQVAWSA-N
MW358.40 g/mol
LogP3.79
Rot. Bonds7

About (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one

(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (PubChem CID 162671050) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
PubChem CID162671050
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1OC
InChIInChI=1S/C22H18N2O3/c1-3-14-27-21-11-5-17(15-22(21)26-2)4-10-20(25)18-6-8-19(9-7-18)24-13-12-23-16-24/h1,4-13,15-16H,14H2,2H3/b10-4+
InChIKeyVNMNPXUSEUDRAE-ONNFQVAWSA-N
XLogP3.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (CID 162671050) is (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is C#CCOc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1OC.
What is the InChIKey of (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The InChIKey is VNMNPXUSEUDRAE-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-3-14-27-21-11-5-17(15-22(21)26-2)4-10-20(25)18-6-8-19(9-7-18)24-13-12-23-16-24/h1,4-13,15-16H,14H2,2H3/b10-4+.
What are the key properties of (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one has a molecular weight of 358.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-imidazol-1-ylphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 162671050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).