4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

C24H22ClNO4 — CID 126209766

IUPAC4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22ClNO4/c1-15-4-9-21(16(2)10-15)26-13-18-11-20(25)23(22(12-18)29-3)30-14-17-5-7-19(8-6-17)24(27)28/h4-13H,14H2,1-3H3,(H,27,28)/b26-13+
InChIKeyXUDFDXWUBCXCLB-LGJNPRDNSA-N
MW423.90 g/mol
LogP5.99
Rot. Bonds7

About 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126209766) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126209766
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22ClNO4/c1-15-4-9-21(16(2)10-15)26-13-18-11-20(25)23(22(12-18)29-3)30-14-17-5-7-19(8-6-17)24(27)28/h4-13H,14H2,1-3H3,(H,27,28)/b26-13+
InChIKeyXUDFDXWUBCXCLB-LGJNPRDNSA-N
XLogP5.99
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126220395
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
4-[[2-chloro-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126049679
1-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)methanimine
CID 126222406
1-[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126223175
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
CID 894276
1-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-(3,4-dimethylphenyl)methanimine
CID 126218007
4-[[2-[(4-bromo-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193545
4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126411375
4-[[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-3-methylbenzoic acid
CID 23851912
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126209766) is 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is XUDFDXWUBCXCLB-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-15-4-9-21(16(2)10-15)26-13-18-11-20(25)23(22(12-18)29-3)30-14-17-5-7-19(8-6-17)24(27)28/h4-13H,14H2,1-3H3,(H,27,28)/b26-13+.
What are the key properties of 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 423.90 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126209766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).