2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid

C20H22INO4 — CID 124583365

IUPAC2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCC[C@H](C)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C20H22INO4/c1-4-13(2)15-5-7-16(8-6-15)22-11-14-9-17(21)20(18(10-14)25-3)26-12-19(23)24/h5-11,13H,4,12H2,1-3H3,(H,23,24)/b22-11+/t13-/m0/s1
InChIKeyIHISKFGFFPEGSQ-YSRRJJCPSA-N
MW467.30 g/mol
LogP5.03
Rot. Bonds8

About 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 124583365) has the molecular formula C20H22INO4 and a molecular weight of 467.30 g/mol. Its IUPAC name is 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID124583365
Molecular FormulaC20H22INO4
Molecular Weight467.30 g/mol
Exact Mass467.06
IUPAC Name2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCC[C@H](C)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C20H22INO4/c1-4-13(2)15-5-7-16(8-6-15)22-11-14-9-17(21)20(18(10-14)25-3)26-12-19(23)24/h5-11,13H,4,12H2,1-3H3,(H,23,24)/b22-11+/t13-/m0/s1
InChIKeyIHISKFGFFPEGSQ-YSRRJJCPSA-N
XLogP5.03
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 55.03
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

2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
CID 23935614
2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23823805
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-ethylphenyl)-1-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126216170
2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126066077
1-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(4-methoxyphenyl)methanimine
CID 126219421
N-(4-ethoxyphenyl)-1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methanimine
CID 126215520
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
2-[2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-iodophenoxy]-N-phenylacetamide
CID 126209667
2-[2-ethoxy-6-iodo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]acetic acid
CID 29148441

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 124583365) is 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid is CC[C@H](C)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1.
What is the InChIKey of 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is IHISKFGFFPEGSQ-YSRRJJCPSA-N. The full InChI is InChI=1S/C20H22INO4/c1-4-13(2)15-5-7-16(8-6-15)22-11-14-9-17(21)20(18(10-14)25-3)26-12-19(23)24/h5-11,13H,4,12H2,1-3H3,(H,23,24)/b22-11+/t13-/m0/s1.
What are the key properties of 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 467.30 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 124583365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).