4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C26H24N2O6 — CID 126328863

IUPAC4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C26H24N2O6/c1-3-14-33-23-13-12-20(15-24(23)32-2)25(29)28-27-16-21-6-4-5-7-22(21)34-17-18-8-10-19(11-9-18)26(30)31/h3-13,15-16H,1,14,17H2,2H3,(H,28,29)(H,30,31)/b27-16+
InChIKeyLOCASWVYNKVEMQ-JVWAILMASA-N
MW460.49 g/mol
LogP4.30
Rot. Bonds11

About 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126328863) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126328863
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C26H24N2O6/c1-3-14-33-23-13-12-20(15-24(23)32-2)25(29)28-27-16-21-6-4-5-7-22(21)34-17-18-8-10-19(11-9-18)26(30)31/h3-13,15-16H,1,14,17H2,2H3,(H,28,29)(H,30,31)/b27-16+
InChIKeyLOCASWVYNKVEMQ-JVWAILMASA-N
XLogP4.30
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126342942
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126338184
N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316627
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323010
4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126308618
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
3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126310382
4-methoxy-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6302836
4-[[2-[(furan-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 3874055
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126328863) is 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is C=CCOc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is LOCASWVYNKVEMQ-JVWAILMASA-N. The full InChI is InChI=1S/C26H24N2O6/c1-3-14-33-23-13-12-20(15-24(23)32-2)25(29)28-27-16-21-6-4-5-7-22(21)34-17-18-8-10-19(11-9-18)26(30)31/h3-13,15-16H,1,14,17H2,2H3,(H,28,29)(H,30,31)/b27-16+.
What are the key properties of 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 460.49 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126328863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).