ethyl 3-(3-formylphenoxy)-4-methoxybenzoate

C17H16O5 — CID 132822056

IUPACethyl 3-(3-formylphenoxy)-4-methoxybenzoate
SMILESCCOC(=O)c1ccc(OC)c(Oc2cccc(C=O)c2)c1
InChIInChI=1S/C17H16O5/c1-3-21-17(19)13-7-8-15(20-2)16(10-13)22-14-6-4-5-12(9-14)11-18/h4-11H,3H2,1-2H3
InChIKeyGXSVZAAYHUFBEC-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.48
Rot. Bonds6

About ethyl 3-(3-formylphenoxy)-4-methoxybenzoate

ethyl 3-(3-formylphenoxy)-4-methoxybenzoate (PubChem CID 132822056) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 3-(3-formylphenoxy)-4-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-(3-formylphenoxy)-4-methoxybenzoate
PubChem CID132822056
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Nameethyl 3-(3-formylphenoxy)-4-methoxybenzoate
SMILESCCOC(=O)c1ccc(OC)c(Oc2cccc(C=O)c2)c1
InChIInChI=1S/C17H16O5/c1-3-21-17(19)13-7-8-15(20-2)16(10-13)22-14-6-4-5-12(9-14)11-18/h4-11H,3H2,1-2H3
InChIKeyGXSVZAAYHUFBEC-UHFFFAOYSA-N
XLogP3.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane
CID 159042504
ethyl 4-[[2-(3-formylphenoxy)acetyl]amino]benzoate
CID 66489078
ethyl 2-(3-formylphenoxy)pyridine-3-carboxylate
CID 54074518
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
CID 134840872
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
ethyl 4-methoxy-3-(naphthalen-1-ylmethoxy)benzoate
CID 91682838
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-formylphenoxy)-4-methoxybenzoate?
The IUPAC name of ethyl 3-(3-formylphenoxy)-4-methoxybenzoate (CID 132822056) is ethyl 3-(3-formylphenoxy)-4-methoxybenzoate.
What is the SMILES notation for ethyl 3-(3-formylphenoxy)-4-methoxybenzoate?
The canonical SMILES for ethyl 3-(3-formylphenoxy)-4-methoxybenzoate is CCOC(=O)c1ccc(OC)c(Oc2cccc(C=O)c2)c1.
What is the InChIKey of ethyl 3-(3-formylphenoxy)-4-methoxybenzoate?
The InChIKey is GXSVZAAYHUFBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-3-21-17(19)13-7-8-15(20-2)16(10-13)22-14-6-4-5-12(9-14)11-18/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-formylphenoxy)-4-methoxybenzoate?
ethyl 3-(3-formylphenoxy)-4-methoxybenzoate has a molecular weight of 300.31 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-formylphenoxy)-4-methoxybenzoate is sourced from PubChem (CID 132822056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).