4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde

C23H30O5 — CID 7139109

IUPAC4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde
SMILESCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(OC)cc1C(C)(C)C
InChIInChI=1S/C23H30O5/c1-7-8-11-27-22-20(26-6)12-16(15-24)13-21(22)28-19-10-9-17(25-5)14-18(19)23(2,3)4/h9-10,12-15H,7-8,11H2,1-6H3
InChIKeyXKADUKFYQBADRA-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.78
Rot. Bonds9

About 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde

4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde (PubChem CID 7139109) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde.

Molecular Properties

Compound Name4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde
PubChem CID7139109
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde
SMILESCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(OC)cc1C(C)(C)C
InChIInChI=1S/C23H30O5/c1-7-8-11-27-22-20(26-6)12-16(15-24)13-21(22)28-19-10-9-17(25-5)14-18(19)23(2,3)4/h9-10,12-15H,7-8,11H2,1-6H3
InChIKeyXKADUKFYQBADRA-UHFFFAOYSA-N
XLogP5.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenoxy)-5-methoxybenzaldehyde
CID 7139106
4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde
CID 7139103
4-butoxy-3-methoxy-5-[4-(2-methylbutan-2-yl)phenoxy]benzaldehyde
CID 7139107
CID 87769001
CID 87769001
3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139130
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139151
4-hexoxy-3-methoxy-5-naphthalen-2-yloxybenzaldehyde
CID 7139193
3-methoxy-5-(4-propan-2-ylphenoxy)-4-propoxybenzaldehyde
CID 7139023
3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139159
3-(2-tert-butyl-5-methylphenoxy)-4,5-dimethoxybenzaldehyde
CID 7138957
3,4,5-trihexoxybenzaldehyde
CID 15316903
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde?
The IUPAC name of 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde (CID 7139109) is 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde.
What is the SMILES notation for 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde?
The canonical SMILES for 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde is CCCCOc1c(OC)cc(C=O)cc1Oc1ccc(OC)cc1C(C)(C)C.
What is the InChIKey of 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde?
The InChIKey is XKADUKFYQBADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-7-8-11-27-22-20(26-6)12-16(15-24)13-21(22)28-19-10-9-17(25-5)14-18(19)23(2,3)4/h9-10,12-15H,7-8,11H2,1-6H3.
What are the key properties of 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde?
4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde has a molecular weight of 386.49 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde is sourced from PubChem (CID 7139109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).