7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one

C26H28O5 — CID 163053489

IUPAC7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCC=C(C)CCC=C(C)C)cc(O)c3c2=O)cc1
InChIInChI=1S/C26H28O5/c1-17(2)6-5-7-18(3)12-13-30-21-14-23(27)25-24(15-21)31-16-22(26(25)28)19-8-10-20(29-4)11-9-19/h6,8-12,14-16,27H,5,7,13H2,1-4H3
InChIKeyBCMWIEXPSAVRQD-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.25
Rot. Bonds8

About 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one

7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one (PubChem CID 163053489) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
PubChem CID163053489
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCC=C(C)CCC=C(C)C)cc(O)c3c2=O)cc1
InChIInChI=1S/C26H28O5/c1-17(2)6-5-7-18(3)12-13-30-21-14-23(27)25-24(15-21)31-16-22(26(25)28)19-8-10-20(29-4)11-9-19/h6,8-12,14-16,27H,5,7,13H2,1-4H3
InChIKeyBCMWIEXPSAVRQD-UHFFFAOYSA-N
XLogP6.25
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 102132811
5-hydroxy-3-(4-methoxyphenyl)-7-[(4-propan-2-ylphenyl)methoxy]chromen-4-one
CID 163355407
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one
CID 122362406
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 162994346
7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 11004658
3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 13467712
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
CID 71664178
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate
CID 70687672

Frequently Asked Questions

What is the IUPAC name of 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one (CID 163053489) is 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2coc3cc(OCC=C(C)CCC=C(C)C)cc(O)c3c2=O)cc1.
What is the InChIKey of 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one?
The InChIKey is BCMWIEXPSAVRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-17(2)6-5-7-18(3)12-13-30-21-14-23(27)25-24(15-21)31-16-22(26(25)28)19-8-10-20(29-4)11-9-19/h6,8-12,14-16,27H,5,7,13H2,1-4H3.
What are the key properties of 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one?
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one has a molecular weight of 420.51 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 163053489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).