3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde

C21H26O5 — CID 7139151

IUPAC3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
SMILESCCCCCOc1c(OC)cc(C=O)cc1Oc1ccccc1OCC
InChIInChI=1S/C21H26O5/c1-4-6-9-12-25-21-19(23-3)13-16(15-22)14-20(21)26-18-11-8-7-10-17(18)24-5-2/h7-8,10-11,13-15H,4-6,9,12H2,1-3H3
InChIKeyNVNNUOVPKNXZGJ-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.27
Rot. Bonds11

About 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde

3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde (PubChem CID 7139151) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde.

Molecular Properties

Compound Name3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
PubChem CID7139151
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
SMILESCCCCCOc1c(OC)cc(C=O)cc1Oc1ccccc1OCC
InChIInChI=1S/C21H26O5/c1-4-6-9-12-25-21-19(23-3)13-16(15-22)14-20(21)26-18-11-8-7-10-17(18)24-5-2/h7-8,10-11,13-15H,4-6,9,12H2,1-3H3
InChIKeyNVNNUOVPKNXZGJ-UHFFFAOYSA-N
XLogP5.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.27
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-butylphenoxy)-5-methoxybenzaldehyde
CID 7139103
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930
4-hexoxy-3-methoxy-5-naphthalen-2-yloxybenzaldehyde
CID 7139193
3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139130
3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139159
3-ethoxy-5-iodo-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 165353614
3,4,5-trihexoxybenzaldehyde
CID 15316903
3-(2,3-dimethylphenoxy)-4-ethoxy-5-methoxybenzaldehyde
CID 7138980
4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde
CID 7139109
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
4-ethoxy-3-methoxy-5-naphthalen-2-yloxybenzaldehyde
CID 7139008
CID 87769001
CID 87769001

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The IUPAC name of 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde (CID 7139151) is 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde.
What is the SMILES notation for 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The canonical SMILES for 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde is CCCCCOc1c(OC)cc(C=O)cc1Oc1ccccc1OCC.
What is the InChIKey of 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The InChIKey is NVNNUOVPKNXZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-6-9-12-25-21-19(23-3)13-16(15-22)14-20(21)26-18-11-8-7-10-17(18)24-5-2/h7-8,10-11,13-15H,4-6,9,12H2,1-3H3.
What are the key properties of 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde has a molecular weight of 358.43 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde is sourced from PubChem (CID 7139151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).