5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde

C24H20O5S — CID 89280917

IUPAC5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde
SMILESCOc1cc(C(=O)c2c(-c3ccc(C=O)s3)oc3c(O)c(C)ccc23)cc(C)c1C
InChIInChI=1S/C24H20O5S/c1-12-5-7-17-20(22(27)15-9-13(2)14(3)18(10-15)28-4)24(29-23(17)21(12)26)19-8-6-16(11-25)30-19/h5-11,26H,1-4H3
InChIKeyZAEHZKCYBXNHBF-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.84
Rot. Bonds5

About 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde

5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde (PubChem CID 89280917) has the molecular formula C24H20O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde
PubChem CID89280917
Molecular FormulaC24H20O5S
Molecular Weight420.49 g/mol
Exact Mass420.10
IUPAC Name5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde
SMILESCOc1cc(C(=O)c2c(-c3ccc(C=O)s3)oc3c(O)c(C)ccc23)cc(C)c1C
InChIInChI=1S/C24H20O5S/c1-12-5-7-17-20(22(27)15-9-13(2)14(3)18(10-15)28-4)24(29-23(17)21(12)26)19-8-6-16(11-25)30-19/h5-11,26H,1-4H3
InChIKeyZAEHZKCYBXNHBF-UHFFFAOYSA-N
XLogP5.84
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
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 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde (CID 89280917) is 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde is COc1cc(C(=O)c2c(-c3ccc(C=O)s3)oc3c(O)c(C)ccc23)cc(C)c1C.
What is the InChIKey of 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde?
The InChIKey is ZAEHZKCYBXNHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5S/c1-12-5-7-17-20(22(27)15-9-13(2)14(3)18(10-15)28-4)24(29-23(17)21(12)26)19-8-6-16(11-25)30-19/h5-11,26H,1-4H3.
What are the key properties of 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde?
5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde has a molecular weight of 420.49 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 89280917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).