5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one

C26H30O6 — CID 46703209

IUPAC5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one
SMILESCOc1cc(Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C26H30O6/c1-28-22-13-18(14-23(29-2)26(22)30-3)12-19-16-32-21-11-7-10-20(24(21)25(19)27)31-15-17-8-5-4-6-9-17/h7,10-11,13-14,16-17H,4-6,8-9,12,15H2,1-3H3
InChIKeyZYQQFTUVZFRNSG-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.37
Rot. Bonds8

About 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one

5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one (PubChem CID 46703209) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one.

Molecular Properties

Compound Name5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one
PubChem CID46703209
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one
SMILESCOc1cc(Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C26H30O6/c1-28-22-13-18(14-23(29-2)26(22)30-3)12-19-16-32-21-11-7-10-20(24(21)25(19)27)31-15-17-8-5-4-6-9-17/h7,10-11,13-14,16-17H,4-6,8-9,12,15H2,1-3H3
InChIKeyZYQQFTUVZFRNSG-UHFFFAOYSA-N
XLogP5.37
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one?
The IUPAC name of 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one (CID 46703209) is 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one.
What is the SMILES notation for 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one?
The canonical SMILES for 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one is COc1cc(Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc(OC)c1OC.
What is the InChIKey of 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one?
The InChIKey is ZYQQFTUVZFRNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-28-22-13-18(14-23(29-2)26(22)30-3)12-19-16-32-21-11-7-10-20(24(21)25(19)27)31-15-17-8-5-4-6-9-17/h7,10-11,13-14,16-17H,4-6,8-9,12,15H2,1-3H3.
What are the key properties of 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one?
5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one has a molecular weight of 438.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethoxy)-3-[(3,4,5-trimethoxyphenyl)methyl]chromen-4-one is sourced from PubChem (CID 46703209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).