methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate

C17H16O5 — CID 18526173

IUPACmethyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2cccc(C=O)c2)cc1
InChIInChI=1S/C17H16O5/c1-20-17(19)14-5-7-15(8-6-14)21-9-10-22-16-4-2-3-13(11-16)12-18/h2-8,11-12H,9-10H2,1H3
InChIKeyQCRFSXFSMSANKT-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.74
Rot. Bonds7

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

methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate (PubChem CID 18526173) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
PubChem CID18526173
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Namemethyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2cccc(C=O)c2)cc1
InChIInChI=1S/C17H16O5/c1-20-17(19)14-5-7-15(8-6-14)21-9-10-22-16-4-2-3-13(11-16)12-18/h2-8,11-12H,9-10H2,1H3
InChIKeyQCRFSXFSMSANKT-UHFFFAOYSA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.74
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'}

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Related Compounds

3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
3-butoxybenzaldehyde;ethane
CID 91380350
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308189
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
methyl 4-[2-[3-[(2-phenylhydrazinyl)methyl]phenoxy]ethoxy]benzoate
CID 169386933
(3-formylphenyl) 4-methylbenzoate
CID 807171
3-(3-oxopropoxy)benzaldehyde
CID 63040628
(3-formylphenyl) 4-propan-2-yloxybenzoate
CID 23011947
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate (CID 18526173) is methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate is COC(=O)c1ccc(OCCOc2cccc(C=O)c2)cc1.
What is the InChIKey of methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate?
The InChIKey is QCRFSXFSMSANKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-17(19)14-5-7-15(8-6-14)21-9-10-22-16-4-2-3-13(11-16)12-18/h2-8,11-12H,9-10H2,1H3.
What are the key properties of methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate?
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate has a molecular weight of 300.31 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate is sourced from PubChem (CID 18526173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).