(E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

C24H22N2O3 — CID 66573596

IUPAC(E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C24H22N2O3/c1-24(2)13-12-20-22(28-3)11-9-19(23(20)29-24)21(27)10-6-17-4-7-18(8-5-17)26-15-14-25-16-26/h4-16H,1-3H3/b10-6+
InChIKeyIMHIECFOLIFOOR-UXBLZVDNSA-N
MW386.45 g/mol
LogP4.96
Rot. Bonds5

About (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

(E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (PubChem CID 66573596) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
PubChem CID66573596
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C24H22N2O3/c1-24(2)13-12-20-22(28-3)11-9-19(23(20)29-24)21(27)10-6-17-4-7-18(8-5-17)26-15-14-25-16-26/h4-16H,1-3H3/b10-6+
InChIKeyIMHIECFOLIFOOR-UXBLZVDNSA-N
XLogP4.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
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 (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (CID 66573596) is (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The InChIKey is IMHIECFOLIFOOR-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-24(2)13-12-20-22(28-3)11-9-19(23(20)29-24)21(27)10-6-17-4-7-18(8-5-17)26-15-14-25-16-26/h4-16H,1-3H3/b10-6+.
What are the key properties of (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
(E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one has a molecular weight of 386.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-imidazol-1-ylphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 66573596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).