3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde

C21H26O4 — CID 7139159

IUPAC3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
SMILESCCCCCOc1c(OC)cc(C=O)cc1Oc1cccc(CC)c1
InChIInChI=1S/C21H26O4/c1-4-6-7-11-24-21-19(23-3)13-17(15-22)14-20(21)25-18-10-8-9-16(5-2)12-18/h8-10,12-15H,4-7,11H2,1-3H3
InChIKeyULEPMKZSKBUFTO-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.43
Rot. Bonds10

About 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde

3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde (PubChem CID 7139159) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde.

Molecular Properties

Compound Name3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
PubChem CID7139159
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
SMILESCCCCCOc1c(OC)cc(C=O)cc1Oc1cccc(CC)c1
InChIInChI=1S/C21H26O4/c1-4-6-7-11-24-21-19(23-3)13-17(15-22)14-20(21)25-18-10-8-9-16(5-2)12-18/h8-10,12-15H,4-7,11H2,1-3H3
InChIKeyULEPMKZSKBUFTO-UHFFFAOYSA-N
XLogP5.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.43
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-hexoxy-3-methoxy-5-naphthalen-2-yloxybenzaldehyde
CID 7139193
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139151
3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139130
4-butoxy-3-methoxy-5-[4-(2-methylbutan-2-yl)phenoxy]benzaldehyde
CID 7139107
3,4,5-trihexoxybenzaldehyde
CID 15316903
4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde
CID 7139103
3-methoxy-5-(4-propan-2-ylphenoxy)-4-propoxybenzaldehyde
CID 7139023
4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde
CID 7139109
4-ethoxy-3-methoxy-5-naphthalen-2-yloxybenzaldehyde
CID 7139008
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
CID 87769001
CID 87769001
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The IUPAC name of 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde (CID 7139159) is 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde.
What is the SMILES notation for 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The canonical SMILES for 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde is CCCCCOc1c(OC)cc(C=O)cc1Oc1cccc(CC)c1.
What is the InChIKey of 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The InChIKey is ULEPMKZSKBUFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-6-7-11-24-21-19(23-3)13-17(15-22)14-20(21)25-18-10-8-9-16(5-2)12-18/h8-10,12-15H,4-7,11H2,1-3H3.
What are the key properties of 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde has a molecular weight of 342.44 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde is sourced from PubChem (CID 7139159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).