4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde

C22H28O4 — CID 7139103

IUPAC4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde
SMILESCCCCOc1c(OC)cc(C=O)cc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C22H28O4/c1-6-7-12-25-21-19(24-5)13-16(15-23)14-20(21)26-18-11-9-8-10-17(18)22(2,3)4/h8-11,13-15H,6-7,12H2,1-5H3
InChIKeyVQTULLBYSDPTGE-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.78
Rot. Bonds8

About 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde

4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde (PubChem CID 7139103) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde.

Molecular Properties

Compound Name4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde
PubChem CID7139103
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde
SMILESCCCCOc1c(OC)cc(C=O)cc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C22H28O4/c1-6-7-12-25-21-19(24-5)13-16(15-23)14-20(21)26-18-11-9-8-10-17(18)22(2,3)4/h8-11,13-15H,6-7,12H2,1-5H3
InChIKeyVQTULLBYSDPTGE-UHFFFAOYSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde
CID 7139109
4-butoxy-3-(2-tert-butyl-4-methylphenoxy)-5-methoxybenzaldehyde
CID 7139106
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139151
4-butoxy-3-methoxy-5-[4-(2-methylbutan-2-yl)phenoxy]benzaldehyde
CID 7139107
4-hexoxy-3-methoxy-5-naphthalen-2-yloxybenzaldehyde
CID 7139193
CID 87769001
CID 87769001
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930
3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139130
3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139159
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-(2-tert-butyl-5-methylphenoxy)-4,5-dimethoxybenzaldehyde
CID 7138957
3-methoxy-5-(4-propan-2-ylphenoxy)-4-propoxybenzaldehyde
CID 7139023

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde?
The IUPAC name of 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde (CID 7139103) is 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde.
What is the SMILES notation for 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde?
The canonical SMILES for 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde is CCCCOc1c(OC)cc(C=O)cc1Oc1ccccc1C(C)(C)C.
What is the InChIKey of 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde?
The InChIKey is VQTULLBYSDPTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-6-7-12-25-21-19(24-5)13-16(15-23)14-20(21)26-18-11-9-8-10-17(18)22(2,3)4/h8-11,13-15H,6-7,12H2,1-5H3.
What are the key properties of 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde?
4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde has a molecular weight of 356.46 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde is sourced from PubChem (CID 7139103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).