4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid

C18H16INO6 — CID 23851912

IUPAC4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
SMILESCOc1cc(/C=N/c2ccc(C(=O)O)cc2C)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H16INO6/c1-10-5-12(18(23)24)3-4-14(10)20-8-11-6-13(19)17(15(7-11)25-2)26-9-16(21)22/h3-8H,9H2,1-2H3,(H,21,22)(H,23,24)/b20-8+
InChIKeyJXFSNHZXWRDVJP-DNTJNYDQSA-N
MW469.23 g/mol
LogP3.52
Rot. Bonds7

About 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid

4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid (PubChem CID 23851912) has the molecular formula C18H16INO6 and a molecular weight of 469.23 g/mol. Its IUPAC name is 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
PubChem CID23851912
Molecular FormulaC18H16INO6
Molecular Weight469.23 g/mol
Exact Mass469.00
IUPAC Name4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
SMILESCOc1cc(/C=N/c2ccc(C(=O)O)cc2C)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H16INO6/c1-10-5-12(18(23)24)3-4-14(10)20-8-11-6-13(19)17(15(7-11)25-2)26-9-16(21)22/h3-8H,9H2,1-2H3,(H,21,22)(H,23,24)/b20-8+
InChIKeyJXFSNHZXWRDVJP-DNTJNYDQSA-N
XLogP3.52
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.23
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
2-[2-iodo-6-methoxy-4-[(4-methoxycarbonylphenyl)iminomethyl]phenoxy]acetic acid
CID 23935614
2-[4-[(2,4-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126219265
2-[4-[[4-[(2S)-butan-2-yl]phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124583365
2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126066077
4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126209766
4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6151354
2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
CID 21381427
2-[4-[(3-chloro-2-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126208645
2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23823805
N-(2,4-dimethylphenyl)-1-(3-ethoxy-5-iodo-4-methoxyphenyl)methanimine
CID 126218403
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid (CID 23851912) is 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid is COc1cc(/C=N/c2ccc(C(=O)O)cc2C)cc(I)c1OCC(=O)O.
What is the InChIKey of 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid?
The InChIKey is JXFSNHZXWRDVJP-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H16INO6/c1-10-5-12(18(23)24)3-4-14(10)20-8-11-6-13(19)17(15(7-11)25-2)26-9-16(21)22/h3-8H,9H2,1-2H3,(H,21,22)(H,23,24)/b20-8+.
What are the key properties of 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid?
4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid has a molecular weight of 469.23 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid is sourced from PubChem (CID 23851912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).