2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde

C19H18O2 — CID 129115921

IUPAC2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde
SMILESCC(C)(C)c1ccc(-c2cc3ccc(C=O)cc3o2)cc1
InChIInChI=1S/C19H18O2/c1-19(2,3)16-8-6-14(7-9-16)18-11-15-5-4-13(12-20)10-17(15)21-18/h4-12H,1-3H3
InChIKeyKRJHQTSBGDSMTM-UHFFFAOYSA-N
MW278.35 g/mol
LogP5.21
Rot. Bonds2

About 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde

2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde (PubChem CID 129115921) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde
PubChem CID129115921
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde
SMILESCC(C)(C)c1ccc(-c2cc3ccc(C=O)cc3o2)cc1
InChIInChI=1S/C19H18O2/c1-19(2,3)16-8-6-14(7-9-16)18-11-15-5-4-13(12-20)10-17(15)21-18/h4-12H,1-3H3
InChIKeyKRJHQTSBGDSMTM-UHFFFAOYSA-N
XLogP5.21
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.35
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butylphenyl)-1-benzofuran-6-carbaldehyde?
The IUPAC name of 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde (CID 129115921) is 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde is CC(C)(C)c1ccc(-c2cc3ccc(C=O)cc3o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde?
The InChIKey is KRJHQTSBGDSMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-19(2,3)16-8-6-14(7-9-16)18-11-15-5-4-13(12-20)10-17(15)21-18/h4-12H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde?
2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde has a molecular weight of 278.35 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde is sourced from PubChem (CID 129115921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).