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

C18H14N2O3 — CID 122192025

IUPAC3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
SMILESCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C18H14N2O3/c1-20-11-10-19-17(20)9-8-14(21)7-6-13-12-23-16-5-3-2-4-15(16)18(13)22/h2-12H,1H3/b7-6+,9-8+
InChIKeyXHCUFRBQOSBKKQ-BLHCBFLLSA-N
MW306.32 g/mol
LogP2.82
Rot. Bonds4

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

3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one (PubChem CID 122192025) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one.

Molecular Properties

Compound Name3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
PubChem CID122192025
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one
SMILESCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C18H14N2O3/c1-20-11-10-19-17(20)9-8-14(21)7-6-13-12-23-16-5-3-2-4-15(16)18(13)22/h2-12H,1H3/b7-6+,9-8+
InChIKeyXHCUFRBQOSBKKQ-BLHCBFLLSA-N
XLogP2.82
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.82
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-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The IUPAC name of 3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one (CID 122192025) is 3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one.
What is the SMILES notation for 3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The canonical SMILES for 3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one is Cn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O.
What is the InChIKey of 3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
The InChIKey is XHCUFRBQOSBKKQ-BLHCBFLLSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-20-11-10-19-17(20)9-8-14(21)7-6-13-12-23-16-5-3-2-4-15(16)18(13)22/h2-12H,1H3/b7-6+,9-8+.
What are the key properties of 3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one?
3-[(1E,4E)-5-(1-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one has a molecular weight of 306.32 g/mol, XLogP of 2.82, 4 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-methylimidazol-2-yl)-3-oxopenta-1,4-dienyl]chromen-4-one is sourced from PubChem (CID 122192025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).