2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde

C20H20O6 — CID 6709746

IUPAC2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde
SMILESCOc1cc(-c2oc3c(OC)cc(CCCO)cc3c2C=O)ccc1O
InChIInChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-11,21,23H,3-4,7H2,1-2H3
InChIKeyPHJUPBDWRVMJQA-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.56
Rot. Bonds7

About 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde

2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde (PubChem CID 6709746) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde
PubChem CID6709746
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde
SMILESCOc1cc(-c2oc3c(OC)cc(CCCO)cc3c2C=O)ccc1O
InChIInChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-11,21,23H,3-4,7H2,1-2H3
InChIKeyPHJUPBDWRVMJQA-UHFFFAOYSA-N
XLogP3.56
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde (CID 6709746) is 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde is COc1cc(-c2oc3c(OC)cc(CCCO)cc3c2C=O)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde?
The InChIKey is PHJUPBDWRVMJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-11,21,23H,3-4,7H2,1-2H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde?
2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde has a molecular weight of 356.37 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 6709746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).