4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde

C18H18O3 — CID 63534295

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde
SMILESCc1cc(Oc2cccc3c2OC(C)(C)C3)ccc1C=O
InChIInChI=1S/C18H18O3/c1-12-9-15(8-7-14(12)11-19)20-16-6-4-5-13-10-18(2,3)21-17(13)16/h4-9,11H,10H2,1-3H3
InChIKeyXRPXAKDLBJKISN-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.31
Rot. Bonds3

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde (PubChem CID 63534295) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde
PubChem CID63534295
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde
SMILESCc1cc(Oc2cccc3c2OC(C)(C)C3)ccc1C=O
InChIInChI=1S/C18H18O3/c1-12-9-15(8-7-14(12)11-19)20-16-6-4-5-13-10-18(2,3)21-17(13)16/h4-9,11H,10H2,1-3H3
InChIKeyXRPXAKDLBJKISN-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde (CID 63534295) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde is Cc1cc(Oc2cccc3c2OC(C)(C)C3)ccc1C=O.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde?
The InChIKey is XRPXAKDLBJKISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12-9-15(8-7-14(12)11-19)20-16-6-4-5-13-10-18(2,3)21-17(13)16/h4-9,11H,10H2,1-3H3.
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde has a molecular weight of 282.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde is sourced from PubChem (CID 63534295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).