5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one

C25H28O6 — CID 46906618

IUPAC5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)c(OC)c1OC
InChIInChI=1S/C25H28O6/c1-27-21-13-12-17(24(28-2)25(21)29-3)18-15-31-20-11-7-10-19(22(20)23(18)26)30-14-16-8-5-4-6-9-16/h7,10-13,15-16H,4-6,8-9,14H2,1-3H3
InChIKeyWXWMNLSDPLUBPN-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.44
Rot. Bonds7

About 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one

5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one (PubChem CID 46906618) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one
PubChem CID46906618
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)c(OC)c1OC
InChIInChI=1S/C25H28O6/c1-27-21-13-12-17(24(28-2)25(21)29-3)18-15-31-20-11-7-10-19(22(20)23(18)26)30-14-16-8-5-4-6-9-16/h7,10-13,15-16H,4-6,8-9,14H2,1-3H3
InChIKeyWXWMNLSDPLUBPN-UHFFFAOYSA-N
XLogP5.44
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one (CID 46906618) is 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one is COc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)c(OC)c1OC.
What is the InChIKey of 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one?
The InChIKey is WXWMNLSDPLUBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-27-21-13-12-17(24(28-2)25(21)29-3)18-15-31-20-11-7-10-19(22(20)23(18)26)30-14-16-8-5-4-6-9-16/h7,10-13,15-16H,4-6,8-9,14H2,1-3H3.
What are the key properties of 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one?
5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one has a molecular weight of 424.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethoxy)-3-(2,3,4-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 46906618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).