2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid

C26H28INO4 — CID 23823805

IUPAC2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(I)c1OCC(=O)O
InChIInChI=1S/C26H28INO4/c1-31-23-10-19(9-22(27)25(23)32-15-24(29)30)14-28-21-4-2-20(3-5-21)26-11-16-6-17(12-26)8-18(7-16)13-26/h2-5,9-10,14,16-18H,6-8,11-13,15H2,1H3,(H,29,30)/b28-14+
InChIKeyJXAHBDZIIMTZFP-CCVNUDIWSA-N
MW545.42 g/mol
LogP5.98
Rot. Bonds7

About 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 23823805) has the molecular formula C26H28INO4 and a molecular weight of 545.42 g/mol. Its IUPAC name is 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID23823805
Molecular FormulaC26H28INO4
Molecular Weight545.42 g/mol
Exact Mass545.11
IUPAC Name2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(I)c1OCC(=O)O
InChIInChI=1S/C26H28INO4/c1-31-23-10-19(9-22(27)25(23)32-15-24(29)30)14-28-21-4-2-20(3-5-21)26-11-16-6-17(12-26)8-18(7-16)13-26/h2-5,9-10,14,16-18H,6-8,11-13,15H2,1H3,(H,29,30)/b28-14+
InChIKeyJXAHBDZIIMTZFP-CCVNUDIWSA-N
XLogP5.98
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 55.98
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'}

Analyze 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
CID 23935614
2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124583365
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
CID 23851912
2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
CID 21381427
N-[4-(1-adamantyl)phenyl]-1-(2,5-dimethoxyphenyl)methanimine
CID 3584287
2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126066077
N-(4-ethylphenyl)-1-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126216170
2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126149843
2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126049891
2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 73253800
N-[4-(1-adamantyl)phenyl]-2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 126014359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 23823805) is 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is JXAHBDZIIMTZFP-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H28INO4/c1-31-23-10-19(9-22(27)25(23)32-15-24(29)30)14-28-21-4-2-20(3-5-21)26-11-16-6-17(12-26)8-18(7-16)13-26/h2-5,9-10,14,16-18H,6-8,11-13,15H2,1H3,(H,29,30)/b28-14+.
What are the key properties of 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 545.42 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 23823805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).