2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde

C25H20O6 — CID 175284763

IUPAC2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde
SMILESCOc1cc(-c2c(-c3ccc4ccccc4c3)coc2C(=O)C=O)cc(OC)c1OC
InChIInChI=1S/C25H20O6/c1-28-21-11-18(12-22(29-2)25(21)30-3)23-19(14-31-24(23)20(27)13-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-14H,1-3H3
InChIKeyMZNDWLFRZKTTQK-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.17
Rot. Bonds7

About 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde

2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde (PubChem CID 175284763) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde
PubChem CID175284763
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde
SMILESCOc1cc(-c2c(-c3ccc4ccccc4c3)coc2C(=O)C=O)cc(OC)c1OC
InChIInChI=1S/C25H20O6/c1-28-21-11-18(12-22(29-2)25(21)30-3)23-19(14-31-24(23)20(27)13-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-14H,1-3H3
InChIKeyMZNDWLFRZKTTQK-UHFFFAOYSA-N
XLogP5.17
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde (CID 175284763) is 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde is COc1cc(-c2c(-c3ccc4ccccc4c3)coc2C(=O)C=O)cc(OC)c1OC.
What is the InChIKey of 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde?
The InChIKey is MZNDWLFRZKTTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-28-21-11-18(12-22(29-2)25(21)30-3)23-19(14-31-24(23)20(27)13-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-14H,1-3H3.
What are the key properties of 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde?
2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde has a molecular weight of 416.43 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175284763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).