2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid

C18H16INO6 — CID 23935614

IUPAC2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C18H16INO6/c1-24-15-8-11(7-14(19)17(15)26-10-16(21)22)9-20-13-5-3-12(4-6-13)18(23)25-2/h3-9H,10H2,1-2H3,(H,21,22)/b20-9+
InChIKeyRWASENFDOAGRAJ-AWQFTUOYSA-N
MW469.23 g/mol
LogP3.30
Rot. Bonds7

About 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid

2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid (PubChem CID 23935614) has the molecular formula C18H16INO6 and a molecular weight of 469.23 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
PubChem CID23935614
Molecular FormulaC18H16INO6
Molecular Weight469.23 g/mol
Exact Mass469.00
IUPAC Name2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C18H16INO6/c1-24-15-8-11(7-14(19)17(15)26-10-16(21)22)9-20-13-5-3-12(4-6-13)18(23)25-2/h3-9H,10H2,1-2H3,(H,21,22)/b20-9+
InChIKeyRWASENFDOAGRAJ-AWQFTUOYSA-N
XLogP3.30
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124583365
2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23823805
4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
CID 23851912
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126066077
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
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
4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6151354
methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
CID 625171
2-[2-ethoxy-6-iodo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]acetic acid
CID 29148441
2-[2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-iodophenoxy]-N-phenylacetamide
CID 126209667

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid (CID 23935614) is 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid is COC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1.
What is the InChIKey of 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid?
The InChIKey is RWASENFDOAGRAJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H16INO6/c1-24-15-8-11(7-14(19)17(15)26-10-16(21)22)9-20-13-5-3-12(4-6-13)18(23)25-2/h3-9H,10H2,1-2H3,(H,21,22)/b20-9+.
What are the key properties of 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid?
2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid has a molecular weight of 469.23 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 23935614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).