5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one

C21H22O8 — CID 45276907

IUPAC5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
SMILESCOc1cc(-c2cc(=O)oc3cc(OC)c(OC)c(OC)c23)cc(OC)c1OC
InChIInChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)26-4)12-9-17(22)29-13-10-16(25-3)20(27-5)21(28-6)18(12)13/h7-10H,1-6H3
InChIKeyYKYVMHSVOKUXSX-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.51
Rot. Bonds7

About 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one

5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one (PubChem CID 45276907) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
PubChem CID45276907
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
SMILESCOc1cc(-c2cc(=O)oc3cc(OC)c(OC)c(OC)c23)cc(OC)c1OC
InChIInChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)26-4)12-9-17(22)29-13-10-16(25-3)20(27-5)21(28-6)18(12)13/h7-10H,1-6H3
InChIKeyYKYVMHSVOKUXSX-UHFFFAOYSA-N
XLogP3.51
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one?
The IUPAC name of 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one (CID 45276907) is 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one.
What is the SMILES notation for 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one?
The canonical SMILES for 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one is COc1cc(-c2cc(=O)oc3cc(OC)c(OC)c(OC)c23)cc(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one?
The InChIKey is YKYVMHSVOKUXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)26-4)12-9-17(22)29-13-10-16(25-3)20(27-5)21(28-6)18(12)13/h7-10H,1-6H3.
What are the key properties of 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one?
5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one has a molecular weight of 402.40 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one is sourced from PubChem (CID 45276907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).