2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one

C25H28O2 — CID 67461934

IUPAC2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one
SMILESC/C=C(\C)CCC=C(C)CC1(c2ccccc2)CC(=O)c2ccccc2O1
InChIInChI=1S/C25H28O2/c1-4-19(2)11-10-12-20(3)17-25(21-13-6-5-7-14-21)18-23(26)22-15-8-9-16-24(22)27-25/h4-9,12-16H,10-11,17-18H2,1-3H3/b19-4+,20-12?
InChIKeyVFGNIMMTGFRMEP-ALIHJKKXSA-N
MW360.50 g/mol
LogP6.63
Rot. Bonds6

About 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one

2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one (PubChem CID 67461934) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one
PubChem CID67461934
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one
SMILESC/C=C(\C)CCC=C(C)CC1(c2ccccc2)CC(=O)c2ccccc2O1
InChIInChI=1S/C25H28O2/c1-4-19(2)11-10-12-20(3)17-25(21-13-6-5-7-14-21)18-23(26)22-15-8-9-16-24(22)27-25/h4-9,12-16H,10-11,17-18H2,1-3H3/b19-4+,20-12?
InChIKeyVFGNIMMTGFRMEP-ALIHJKKXSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
2,2-dimethyl-3H-chromen-4-one;ethane
CID 90690524
(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid
CID 139590275
2-phenyl-2-thiophen-2-yl-3H-chromen-4-one
CID 12753192
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223
2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one
CID 70821602
1'-methylspiro[3H-chromene-2,4'-piperidin-1-ium]-4-one
CID 7219629
2-(cyclobutylmethyl)-2-methyl-3H-chromen-4-one
CID 114671506
2',2'-dimethylspiro[3H-chromene-2,4'-oxane]-4-one
CID 114671404
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one
CID 124578802

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one?
The IUPAC name of 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one (CID 67461934) is 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one.
What is the SMILES notation for 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one?
The canonical SMILES for 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one is C/C=C(\C)CCC=C(C)CC1(c2ccccc2)CC(=O)c2ccccc2O1.
What is the InChIKey of 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one?
The InChIKey is VFGNIMMTGFRMEP-ALIHJKKXSA-N. The full InChI is InChI=1S/C25H28O2/c1-4-19(2)11-10-12-20(3)17-25(21-13-6-5-7-14-21)18-23(26)22-15-8-9-16-24(22)27-25/h4-9,12-16H,10-11,17-18H2,1-3H3/b19-4+,20-12?.
What are the key properties of 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one?
2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one has a molecular weight of 360.50 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-2,6-dimethylocta-2,6-dienyl]-2-phenyl-3H-chromen-4-one is sourced from PubChem (CID 67461934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).