3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid

C21H24ClNO7 — CID 67553942

IUPAC3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid
SMILESCOc1ccc(Cl)c(Oc2c(N)cc(C(=O)O)cc2OCCOC2CCCCO2)c1
InChIInChI=1S/C21H24ClNO7/c1-26-14-5-6-15(22)17(12-14)30-20-16(23)10-13(21(24)25)11-18(20)27-8-9-29-19-4-2-3-7-28-19/h5-6,10-12,19H,2-4,7-9,23H2,1H3,(H,24,25)
InChIKeyYXSLMWVGYQHXFT-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.34
Rot. Bonds9

About 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid

3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid (PubChem CID 67553942) has the molecular formula C21H24ClNO7 and a molecular weight of 437.88 g/mol. Its IUPAC name is 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid
PubChem CID67553942
Molecular FormulaC21H24ClNO7
Molecular Weight437.88 g/mol
Exact Mass437.12
IUPAC Name3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid
SMILESCOc1ccc(Cl)c(Oc2c(N)cc(C(=O)O)cc2OCCOC2CCCCO2)c1
InChIInChI=1S/C21H24ClNO7/c1-26-14-5-6-15(22)17(12-14)30-20-16(23)10-13(21(24)25)11-18(20)27-8-9-29-19-4-2-3-7-28-19/h5-6,10-12,19H,2-4,7-9,23H2,1H3,(H,24,25)
InChIKeyYXSLMWVGYQHXFT-UHFFFAOYSA-N
XLogP4.34
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid?
The IUPAC name of 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid (CID 67553942) is 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid?
The canonical SMILES for 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid is COc1ccc(Cl)c(Oc2c(N)cc(C(=O)O)cc2OCCOC2CCCCO2)c1.
What is the InChIKey of 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid?
The InChIKey is YXSLMWVGYQHXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO7/c1-26-14-5-6-15(22)17(12-14)30-20-16(23)10-13(21(24)25)11-18(20)27-8-9-29-19-4-2-3-7-28-19/h5-6,10-12,19H,2-4,7-9,23H2,1H3,(H,24,25).
What are the key properties of 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid?
3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid has a molecular weight of 437.88 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid is sourced from PubChem (CID 67553942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).