3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid

C17H15ClO5 — CID 883262

IUPAC3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid
SMILESCCOc1cc(C=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15ClO5/c1-2-22-15-8-12(9-19)7-14(18)16(15)23-10-11-4-3-5-13(6-11)17(20)21/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyOITIIZACYUXYBV-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.83
Rot. Bonds7

About 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid

3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid (PubChem CID 883262) has the molecular formula C17H15ClO5 and a molecular weight of 334.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid
PubChem CID883262
Molecular FormulaC17H15ClO5
Molecular Weight334.76 g/mol
Exact Mass334.06
IUPAC Name3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid
SMILESCCOc1cc(C=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15ClO5/c1-2-22-15-8-12(9-19)7-14(18)16(15)23-10-11-4-3-5-13(6-11)17(20)21/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyOITIIZACYUXYBV-UHFFFAOYSA-N
XLogP3.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid (CID 883262) is 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid is CCOc1cc(C=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid?
The InChIKey is OITIIZACYUXYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5/c1-2-22-15-8-12(9-19)7-14(18)16(15)23-10-11-4-3-5-13(6-11)17(20)21/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid?
3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid has a molecular weight of 334.76 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 883262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).