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

C24H21ClN2O6 — CID 126332446

IUPAC4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C24H21ClN2O6/c1-31-21-9-7-17(12-22(21)32-2)23(28)27-26-13-18-11-19(25)8-10-20(18)33-14-15-3-5-16(6-4-15)24(29)30/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-13+
InChIKeyJNBZXXFHTUJZLX-LGJNPRDNSA-N
MW468.89 g/mol
LogP4.40
Rot. Bonds9

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

4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126332446) has the molecular formula C24H21ClN2O6 and a molecular weight of 468.89 g/mol. Its IUPAC name is 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126332446
Molecular FormulaC24H21ClN2O6
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Name4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C24H21ClN2O6/c1-31-21-9-7-17(12-22(21)32-2)23(28)27-26-13-18-11-19(25)8-10-20(18)33-14-15-3-5-16(6-4-15)24(29)30/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-13+
InChIKeyJNBZXXFHTUJZLX-LGJNPRDNSA-N
XLogP4.40
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 54.40
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

4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126342942
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126326004
N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324453
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126317605
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126328863
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315344
N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126338184
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6910490

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126332446) is 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is JNBZXXFHTUJZLX-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H21ClN2O6/c1-31-21-9-7-17(12-22(21)32-2)23(28)27-26-13-18-11-19(25)8-10-20(18)33-14-15-3-5-16(6-4-15)24(29)30/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)/b26-13+.
What are the key properties of 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 468.89 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126332446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).