4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid

C16H13ClO5 — CID 881993

IUPAC4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid
SMILESCOc1cc(C=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13ClO5/c1-21-14-7-11(8-18)6-13(17)15(14)22-9-10-2-4-12(5-3-10)16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyZTVYHNLIMZFDRE-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.44
Rot. Bonds6

About 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid

4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid (PubChem CID 881993) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid
PubChem CID881993
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid
SMILESCOc1cc(C=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13ClO5/c1-21-14-7-11(8-18)6-13(17)15(14)22-9-10-2-4-12(5-3-10)16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyZTVYHNLIMZFDRE-UHFFFAOYSA-N
XLogP3.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.44
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 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid (CID 881993) is 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid is COc1cc(C=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid?
The InChIKey is ZTVYHNLIMZFDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-21-14-7-11(8-18)6-13(17)15(14)22-9-10-2-4-12(5-3-10)16(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid?
4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid has a molecular weight of 320.73 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]benzoic acid is sourced from PubChem (CID 881993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).