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

C21H20N2O3 — CID 122192028

IUPAC3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
SMILESCCCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C21H20N2O3/c1-2-3-13-23-14-12-22-20(23)11-10-17(24)9-8-16-15-26-19-7-5-4-6-18(19)21(16)25/h4-12,14-15H,2-3,13H2,1H3/b9-8+,11-10+
InChIKeyRCQIYPZBRYLCBO-BNFZFUHLSA-N
MW348.40 g/mol
LogP4.09
Rot. Bonds7

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

3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one (PubChem CID 122192028) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one.

Molecular Properties

Compound Name3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
PubChem CID122192028
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
SMILESCCCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C21H20N2O3/c1-2-3-13-23-14-12-22-20(23)11-10-17(24)9-8-16-15-26-19-7-5-4-6-18(19)21(16)25/h4-12,14-15H,2-3,13H2,1H3/b9-8+,11-10+
InChIKeyRCQIYPZBRYLCBO-BNFZFUHLSA-N
XLogP4.09
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.09
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-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The IUPAC name of 3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one (CID 122192028) is 3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one.
What is the SMILES notation for 3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The canonical SMILES for 3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one is CCCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O.
What is the InChIKey of 3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The InChIKey is RCQIYPZBRYLCBO-BNFZFUHLSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-3-13-23-14-12-22-20(23)11-10-17(24)9-8-16-15-26-19-7-5-4-6-18(19)21(16)25/h4-12,14-15H,2-3,13H2,1H3/b9-8+,11-10+.
What are the key properties of 3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
3-[(1E,4E)-5-(1-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one has a molecular weight of 348.40 g/mol, XLogP of 4.09, 7 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-butylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one is sourced from PubChem (CID 122192028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).