4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C24H22N2O6 — CID 126342942

IUPAC4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C24H22N2O6/c1-30-21-12-11-18(13-22(21)31-2)23(27)26-25-14-19-5-3-4-6-20(19)32-15-16-7-9-17(10-8-16)24(28)29/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)/b25-14+
InChIKeyUVGXOCDLPLBQGP-AFUMVMLFSA-N
MW434.45 g/mol
LogP3.74
Rot. Bonds9

About 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126342942) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126342942
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C24H22N2O6/c1-30-21-12-11-18(13-22(21)31-2)23(27)26-25-14-19-5-3-4-6-20(19)32-15-16-7-9-17(10-8-16)24(28)29/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)/b25-14+
InChIKeyUVGXOCDLPLBQGP-AFUMVMLFSA-N
XLogP3.74
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126328863
N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126338184
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
3-ethoxy-4-methoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126322287
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 6875276
4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 8989417
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193213
4-[[2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 7343454
4-[[2-[(furan-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 3874055

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126342942) is 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is UVGXOCDLPLBQGP-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-30-21-12-11-18(13-22(21)31-2)23(27)26-25-14-19-5-3-4-6-20(19)32-15-16-7-9-17(10-8-16)24(28)29/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)/b25-14+.
What are the key properties of 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 434.45 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126342942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).