3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one

C19H16N2O3 — CID 122192026

IUPAC3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
SMILESCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C19H16N2O3/c1-2-21-12-11-20-18(21)10-9-15(22)8-7-14-13-24-17-6-4-3-5-16(17)19(14)23/h3-13H,2H2,1H3/b8-7+,10-9+
InChIKeyQVOLYBFFHFKPOO-XBLVEGMJSA-N
MW320.35 g/mol
LogP3.31
Rot. Bonds5

About 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one

3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one (PubChem CID 122192026) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one.

Molecular Properties

Compound Name3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
PubChem CID122192026
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
SMILESCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C19H16N2O3/c1-2-21-12-11-20-18(21)10-9-15(22)8-7-14-13-24-17-6-4-3-5-16(17)19(14)23/h3-13H,2H2,1H3/b8-7+,10-9+
InChIKeyQVOLYBFFHFKPOO-XBLVEGMJSA-N
XLogP3.31
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.31
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)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The IUPAC name of 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one (CID 122192026) is 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one.
What is the SMILES notation for 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The canonical SMILES for 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one is CCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O.
What is the InChIKey of 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The InChIKey is QVOLYBFFHFKPOO-XBLVEGMJSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-2-21-12-11-20-18(21)10-9-15(22)8-7-14-13-24-17-6-4-3-5-16(17)19(14)23/h3-13H,2H2,1H3/b8-7+,10-9+.
What are the key properties of 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one has a molecular weight of 320.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,4E)-5-(1-ethylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one is sourced from PubChem (CID 122192026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).