2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one

C25H30O7 — CID 10813088

IUPAC2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one
SMILESCCOc1ccc(-c2oc3cc(OCC)cc(OCC)c3c(=O)c2OCC)c(OCC)c1
InChIInChI=1S/C25H30O7/c1-6-27-16-11-12-18(19(13-16)29-8-3)24-25(31-10-5)23(26)22-20(30-9-4)14-17(28-7-2)15-21(22)32-24/h11-15H,6-10H2,1-5H3
InChIKeyJVGSHXMDRPGOQM-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.45
Rot. Bonds11

About 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one

2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one (PubChem CID 10813088) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one.

Molecular Properties

Compound Name2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one
PubChem CID10813088
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one
SMILESCCOc1ccc(-c2oc3cc(OCC)cc(OCC)c3c(=O)c2OCC)c(OCC)c1
InChIInChI=1S/C25H30O7/c1-6-27-16-11-12-18(19(13-16)29-8-3)24-25(31-10-5)23(26)22-20(30-9-4)14-17(28-7-2)15-21(22)32-24/h11-15H,6-10H2,1-5H3
InChIKeyJVGSHXMDRPGOQM-UHFFFAOYSA-N
XLogP5.45
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one?
The IUPAC name of 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one (CID 10813088) is 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one.
What is the SMILES notation for 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one?
The canonical SMILES for 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one is CCOc1ccc(-c2oc3cc(OCC)cc(OCC)c3c(=O)c2OCC)c(OCC)c1.
What is the InChIKey of 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one?
The InChIKey is JVGSHXMDRPGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-6-27-16-11-12-18(19(13-16)29-8-3)24-25(31-10-5)23(26)22-20(30-9-4)14-17(28-7-2)15-21(22)32-24/h11-15H,6-10H2,1-5H3.
What are the key properties of 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one?
2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one has a molecular weight of 442.51 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one is sourced from PubChem (CID 10813088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).