4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C22H18Cl2N2O4 — CID 19656131

IUPAC4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/Nc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18Cl2N2O4/c1-29-21-10-15(12-25-26-17-7-8-18(23)19(24)11-17)4-9-20(21)30-13-14-2-5-16(6-3-14)22(27)28/h2-12,26H,13H2,1H3,(H,27,28)/b25-12+
InChIKeyDSLFHPZLAIYBQG-BRJLIKDPSA-N
MW445.30 g/mol
LogP5.73
Rot. Bonds8

About 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 19656131) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID19656131
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/Nc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18Cl2N2O4/c1-29-21-10-15(12-25-26-17-7-8-18(23)19(24)11-17)4-9-20(21)30-13-14-2-5-16(6-3-14)22(27)28/h2-12,26H,13H2,1H3,(H,27,28)/b25-12+
InChIKeyDSLFHPZLAIYBQG-BRJLIKDPSA-N
XLogP5.73
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340184
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110840523
4-[[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126323080
2-chloro-5-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6145645
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
3-chloro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
CID 110506478
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethylaniline
CID 110841045
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 19656131) is 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=N/Nc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is DSLFHPZLAIYBQG-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-29-21-10-15(12-25-26-17-7-8-18(23)19(24)11-17)4-9-20(21)30-13-14-2-5-16(6-3-14)22(27)28/h2-12,26H,13H2,1H3,(H,27,28)/b25-12+.
What are the key properties of 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 445.30 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 19656131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).