7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one

C25H25FO3 — CID 154699172

IUPAC7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one
SMILESCC(C)=CCC/C(C)=C/COc1ccc2c(-c3ccc(F)cc3)cc(=O)oc2c1
InChIInChI=1S/C25H25FO3/c1-17(2)5-4-6-18(3)13-14-28-21-11-12-22-23(16-25(27)29-24(22)15-21)19-7-9-20(26)10-8-19/h5,7-13,15-16H,4,6,14H2,1-3H3/b18-13+
InChIKeyZYLGAPYUNVKATB-QGOAFFKASA-N
MW392.47 g/mol
LogP6.67
Rot. Bonds7

About 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one (PubChem CID 154699172) has the molecular formula C25H25FO3 and a molecular weight of 392.47 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one
PubChem CID154699172
Molecular FormulaC25H25FO3
Molecular Weight392.47 g/mol
Exact Mass392.18
IUPAC Name7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one
SMILESCC(C)=CCC/C(C)=C/COc1ccc2c(-c3ccc(F)cc3)cc(=O)oc2c1
InChIInChI=1S/C25H25FO3/c1-17(2)5-4-6-18(3)13-14-28-21-11-12-22-23(16-25(27)29-24(22)15-21)19-7-9-20(26)10-8-19/h5,7-13,15-16H,4,6,14H2,1-3H3/b18-13+
InChIKeyZYLGAPYUNVKATB-QGOAFFKASA-N
XLogP6.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929034
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824
7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 162860604
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
CID 54108801
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one?
The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one (CID 154699172) is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one is CC(C)=CCC/C(C)=C/COc1ccc2c(-c3ccc(F)cc3)cc(=O)oc2c1.
What is the InChIKey of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one?
The InChIKey is ZYLGAPYUNVKATB-QGOAFFKASA-N. The full InChI is InChI=1S/C25H25FO3/c1-17(2)5-4-6-18(3)13-14-28-21-11-12-22-23(16-25(27)29-24(22)15-21)19-7-9-20(26)10-8-19/h5,7-13,15-16H,4,6,14H2,1-3H3/b18-13+.
What are the key properties of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one?
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one has a molecular weight of 392.47 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one is sourced from PubChem (CID 154699172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).