3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione

C22H22O9 — CID 122205259

IUPAC3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione
SMILESCOc1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2=O)cc(OC)c1OC
InChIInChI=1S/C22H22O9/c1-25-13-7-11(8-14(26-2)19(13)29-5)17-18(22(24)31-21(17)23)12-9-15(27-3)20(30-6)16(10-12)28-4/h7-10H,1-6H3
InChIKeyBXDCUSIGMTVHNY-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.73
Rot. Bonds8

About 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione

3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione (PubChem CID 122205259) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione.

Molecular Properties

Compound Name3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione
PubChem CID122205259
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione
SMILESCOc1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2=O)cc(OC)c1OC
InChIInChI=1S/C22H22O9/c1-25-13-7-11(8-14(26-2)19(13)29-5)17-18(22(24)31-21(17)23)12-9-15(27-3)20(30-6)16(10-12)28-4/h7-10H,1-6H3
InChIKeyBXDCUSIGMTVHNY-UHFFFAOYSA-N
XLogP2.73
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione?
The IUPAC name of 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione (CID 122205259) is 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione.
What is the SMILES notation for 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione?
The canonical SMILES for 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione is COc1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2=O)cc(OC)c1OC.
What is the InChIKey of 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione?
The InChIKey is BXDCUSIGMTVHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O9/c1-25-13-7-11(8-14(26-2)19(13)29-5)17-18(22(24)31-21(17)23)12-9-15(27-3)20(30-6)16(10-12)28-4/h7-10H,1-6H3.
What are the key properties of 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione?
3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione has a molecular weight of 430.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione is sourced from PubChem (CID 122205259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).