3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid

C17H16O5 — CID 46785879

IUPAC3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid
SMILESCCOc1cc(C=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16O5/c1-2-21-16-9-12(10-18)6-7-15(16)22-11-13-4-3-5-14(8-13)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeySCWOBMTVLWFJSW-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.17
Rot. Bonds7

About 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid

3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid (PubChem CID 46785879) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid
PubChem CID46785879
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid
SMILESCCOc1cc(C=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16O5/c1-2-21-16-9-12(10-18)6-7-15(16)22-11-13-4-3-5-14(8-13)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeySCWOBMTVLWFJSW-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.17
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-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
3-[(4-formyl-2-methoxyphenoxy)methyl]benzamide
CID 55631819
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
3-ethoxy-4-[(4-iodophenyl)methoxy]benzaldehyde
CID 43826418
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562
3-ethoxy-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 78767323
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid (CID 46785879) is 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid is CCOc1cc(C=O)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid?
The InChIKey is SCWOBMTVLWFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-2-21-16-9-12(10-18)6-7-15(16)22-11-13-4-3-5-14(8-13)17(19)20/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid?
3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-4-formylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 46785879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).