3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde

C20H24O5 — CID 87448764

IUPAC3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde
SMILESCCOCCOc1ccc(Cc2cc(C=O)ccc2OCOC)cc1
InChIInChI=1S/C20H24O5/c1-3-23-10-11-24-19-7-4-16(5-8-19)12-18-13-17(14-21)6-9-20(18)25-15-22-2/h4-9,13-14H,3,10-12,15H2,1-2H3
InChIKeySKPQDUKUYZOFLA-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.49
Rot. Bonds11

About 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde

3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde (PubChem CID 87448764) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde
PubChem CID87448764
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde
SMILESCCOCCOc1ccc(Cc2cc(C=O)ccc2OCOC)cc1
InChIInChI=1S/C20H24O5/c1-3-23-10-11-24-19-7-4-16(5-8-19)12-18-13-17(14-21)6-9-20(18)25-15-22-2/h4-9,13-14H,3,10-12,15H2,1-2H3
InChIKeySKPQDUKUYZOFLA-UHFFFAOYSA-N
XLogP3.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.49
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethoxyphenyl)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235410
4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde
CID 87449590
4-(methoxymethoxy)-3-[(4-phenoxyphenyl)methyl]benzaldehyde
CID 86235408
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235417
4-(methoxymethoxy)-3-[(4-methylsulfanylphenyl)methyl]benzaldehyde
CID 86235418
4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde
CID 86235358
4-[4-(2-ethoxyethoxy)phenyl]benzaldehyde
CID 145127108
benzene-1,3-diol;4-(2-ethoxyethoxy)benzaldehyde
CID 173298642
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
4-(methoxymethoxy)-3-(3-methylbut-2-enyl)benzaldehyde
CID 14559752
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
4-(ethoxymethoxy)-3-fluorobenzaldehyde
CID 107689657

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde?
The IUPAC name of 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde (CID 87448764) is 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde.
What is the SMILES notation for 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde?
The canonical SMILES for 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde is CCOCCOc1ccc(Cc2cc(C=O)ccc2OCOC)cc1.
What is the InChIKey of 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde?
The InChIKey is SKPQDUKUYZOFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-3-23-10-11-24-19-7-4-16(5-8-19)12-18-13-17(14-21)6-9-20(18)25-15-22-2/h4-9,13-14H,3,10-12,15H2,1-2H3.
What are the key properties of 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde?
3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde has a molecular weight of 344.41 g/mol, XLogP of 3.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde is sourced from PubChem (CID 87448764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).