2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid

C18H17ClINO4 — CID 126208645

IUPAC2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
SMILESCCOc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H17ClINO4/c1-3-24-16-8-12(7-14(20)18(16)25-10-17(22)23)9-21-15-6-4-5-13(19)11(15)2/h4-9H,3,10H2,1-2H3,(H,22,23)/b21-9+
InChIKeyQLICIYYKXLTDDJ-ZVBGSRNCSA-N
MW473.69 g/mol
LogP4.87
Rot. Bonds7

About 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid

2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid (PubChem CID 126208645) has the molecular formula C18H17ClINO4 and a molecular weight of 473.69 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
PubChem CID126208645
Molecular FormulaC18H17ClINO4
Molecular Weight473.69 g/mol
Exact Mass472.99
IUPAC Name2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
SMILESCCOc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H17ClINO4/c1-3-24-16-8-12(7-14(20)18(16)25-10-17(22)23)9-21-15-6-4-5-13(19)11(15)2/h4-9H,3,10H2,1-2H3,(H,22,23)/b21-9+
InChIKeyQLICIYYKXLTDDJ-ZVBGSRNCSA-N
XLogP4.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-(3-ethoxy-5-iodo-4-propoxyphenyl)methanimine
CID 126225878
2-[3-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]acetic acid
CID 126224697
N-(3-chloro-2-methylphenyl)-1-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126221318
1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217392
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137081063
N-(3-chloro-2-methylphenyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanimine
CID 126217602
1-[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126216961
2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 137077320
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid
CID 126222878
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217645
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
CID 126209254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The IUPAC name of 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid (CID 126208645) is 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid is CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid?
The InChIKey is QLICIYYKXLTDDJ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17ClINO4/c1-3-24-16-8-12(7-14(20)18(16)25-10-17(22)23)9-21-15-6-4-5-13(19)11(15)2/h4-9H,3,10H2,1-2H3,(H,22,23)/b21-9+.
What are the key properties of 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid?
2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid has a molecular weight of 473.69 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126208645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).