2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid

C18H18INO4 — CID 126206250

IUPAC2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H18INO4/c1-11-4-5-12(2)15(6-11)20-9-13-7-14(19)18(16(8-13)23-3)24-10-17(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b20-9+
InChIKeyFNCYZRUHSSCNOP-AWQFTUOYSA-N
MW439.25 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 126206250) has the molecular formula C18H18INO4 and a molecular weight of 439.25 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID126206250
Molecular FormulaC18H18INO4
Molecular Weight439.25 g/mol
Exact Mass439.03
IUPAC Name2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H18INO4/c1-11-4-5-12(2)15(6-11)20-9-13-7-14(19)18(16(8-13)23-3)24-10-17(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b20-9+
InChIKeyFNCYZRUHSSCNOP-AWQFTUOYSA-N
XLogP4.13
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.25
LogP ≤ 54.13
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

4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
CID 23851912
2-[4-[(2,4-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126219265
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089
1-[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126225931
2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
CID 23935614
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
CID 126209254
2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124583365
N-(2,5-dimethylphenyl)-1-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methanimine
CID 126223793
N-(2,5-dimethylphenyl)-2-(4-formyl-2-iodo-6-methoxyphenoxy)acetamide
CID 126259987
ethyl 2-[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 5227195
2-[2-chloro-4-[(2,5-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126206153
2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
CID 21381427

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 126206250) is 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is FNCYZRUHSSCNOP-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H18INO4/c1-11-4-5-12(2)15(6-11)20-9-13-7-14(19)18(16(8-13)23-3)24-10-17(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b20-9+.
What are the key properties of 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 439.25 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).