3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid

C18H18O5 — CID 4195976

IUPAC3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C=O)cc1COc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H18O5/c1-22-17-8-4-14(11-19)10-15(17)12-23-16-6-2-13(3-7-16)5-9-18(20)21/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,20,21)
InChIKeyCLXBDZWBDSCEOX-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.10
Rot. Bonds8

About 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid

3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid (PubChem CID 4195976) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid
PubChem CID4195976
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C=O)cc1COc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H18O5/c1-22-17-8-4-14(11-19)10-15(17)12-23-16-6-2-13(3-7-16)5-9-18(20)21/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,20,21)
InChIKeyCLXBDZWBDSCEOX-UHFFFAOYSA-N
XLogP3.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
CID 50742455
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
4-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 4129498
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235417
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636
(5-formyl-2-methoxyphenyl)methyl benzoate
CID 11558087
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazine
CID 168529604

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid (CID 4195976) is 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid is COc1ccc(C=O)cc1COc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is CLXBDZWBDSCEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-22-17-8-4-14(11-19)10-15(17)12-23-16-6-2-13(3-7-16)5-9-18(20)21/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,20,21).
What are the key properties of 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid?
3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 4195976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).