4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

C24H22ClNO4 — CID 126220395

IUPAC4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22ClNO4/c1-3-29-22-13-18(14-26-21-7-5-4-6-16(21)2)12-20(25)23(22)30-15-17-8-10-19(11-9-17)24(27)28/h4-14H,3,15H2,1-2H3,(H,27,28)/b26-14+
InChIKeyWMNASSBNGXXBTK-VULFUBBASA-N
MW423.90 g/mol
LogP6.07
Rot. Bonds8

About 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126220395) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126220395
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22ClNO4/c1-3-29-22-13-18(14-26-21-7-5-4-6-16(21)2)12-20(25)23(22)30-15-17-8-10-19(11-9-17)24(27)28/h4-14H,3,15H2,1-2H3,(H,27,28)/b26-14+
InChIKeyWMNASSBNGXXBTK-VULFUBBASA-N
XLogP6.07
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126209766
4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126218954
4-[[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126220648
4-[[4-[(3-chloro-4-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126214248
1-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(5-chloro-2-methylphenyl)methanimine
CID 126221367
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
4-[[3-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126207463
4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5243084
4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23827129
1-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)methanimine
CID 126222406
1-(3,5-dichloro-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)methanimine
CID 126209246

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126220395) is 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is WMNASSBNGXXBTK-VULFUBBASA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-3-29-22-13-18(14-26-21-7-5-4-6-16(21)2)12-20(25)23(22)30-15-17-8-10-19(11-9-17)24(27)28/h4-14H,3,15H2,1-2H3,(H,27,28)/b26-14+.
What are the key properties of 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 423.90 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126220395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).