3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde

C18H20O5 — CID 86235417

IUPAC3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
SMILESCCOc1ccc(OCc2cc(C=O)ccc2OCOC)cc1
InChIInChI=1S/C18H20O5/c1-3-21-16-5-7-17(8-6-16)22-12-15-10-14(11-19)4-9-18(15)23-13-20-2/h4-11H,3,12-13H2,1-2H3
InChIKeyASSSHVOLRGCYEL-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.46
Rot. Bonds9

About 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde

3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde (PubChem CID 86235417) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
PubChem CID86235417
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
SMILESCCOc1ccc(OCc2cc(C=O)ccc2OCOC)cc1
InChIInChI=1S/C18H20O5/c1-3-21-16-5-7-17(8-6-16)22-12-15-10-14(11-19)4-9-18(15)23-13-20-2/h4-11H,3,12-13H2,1-2H3
InChIKeyASSSHVOLRGCYEL-UHFFFAOYSA-N
XLogP3.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde
CID 87448764
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
4-(methoxymethoxy)-3-(3-methylbut-2-enyl)benzaldehyde
CID 14559752
4-(methoxymethoxy)-3-[(4-phenoxyphenyl)methyl]benzaldehyde
CID 86235408
4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde
CID 87449590
4-(methoxymethoxy)-3-[(4-methylsulfanylphenyl)methyl]benzaldehyde
CID 86235418
3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 4195976
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde
CID 86235358

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde?
The IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde (CID 86235417) is 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde.
What is the SMILES notation for 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde?
The canonical SMILES for 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde is CCOc1ccc(OCc2cc(C=O)ccc2OCOC)cc1.
What is the InChIKey of 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde?
The InChIKey is ASSSHVOLRGCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-3-21-16-5-7-17(8-6-16)22-12-15-10-14(11-19)4-9-18(15)23-13-20-2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde?
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde has a molecular weight of 316.35 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde is sourced from PubChem (CID 86235417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).