3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one

C20H18N2O3 — CID 122192027

IUPAC3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one
SMILESCCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C20H18N2O3/c1-2-12-22-13-11-21-19(22)10-9-16(23)8-7-15-14-25-18-6-4-3-5-17(18)20(15)24/h3-11,13-14H,2,12H2,1H3/b8-7+,10-9+
InChIKeyUWPDIVFAUIHPKH-XBLVEGMJSA-N
MW334.38 g/mol
LogP3.70
Rot. Bonds6

About 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one

3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one (PubChem CID 122192027) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one.

Molecular Properties

Compound Name3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one
PubChem CID122192027
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one
SMILESCCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C20H18N2O3/c1-2-12-22-13-11-21-19(22)10-9-16(23)8-7-15-14-25-18-6-4-3-5-17(18)20(15)24/h3-11,13-14H,2,12H2,1H3/b8-7+,10-9+
InChIKeyUWPDIVFAUIHPKH-XBLVEGMJSA-N
XLogP3.70
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.70
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 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one?
The IUPAC name of 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one (CID 122192027) is 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one.
What is the SMILES notation for 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one?
The canonical SMILES for 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one is CCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O.
What is the InChIKey of 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one?
The InChIKey is UWPDIVFAUIHPKH-XBLVEGMJSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-2-12-22-13-11-21-19(22)10-9-16(23)8-7-15-14-25-18-6-4-3-5-17(18)20(15)24/h3-11,13-14H,2,12H2,1H3/b8-7+,10-9+.
What are the key properties of 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one?
3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one has a molecular weight of 334.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,4E)-3-oxo-5-(1-propylimidazol-2-yl)penta-1,4-dienyl]chromen-4-one is sourced from PubChem (CID 122192027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).