4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C27H28N2O6 — CID 126192884

IUPAC4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCCc1cc(C)cc(OCC(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C27H28N2O6/c1-4-19-12-18(2)13-23(14-19)34-17-25(30)29-28-15-22-6-5-7-24(33-3)26(22)35-16-20-8-10-21(11-9-20)27(31)32/h5-15H,4,16-17H2,1-3H3,(H,29,30)(H,31,32)/b28-15+
InChIKeyFTRLJYQYICKQLD-RWPZCVJISA-N
MW476.53 g/mol
LogP4.37
Rot. Bonds11

About 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126192884) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126192884
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCCc1cc(C)cc(OCC(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C27H28N2O6/c1-4-19-12-18(2)13-23(14-19)34-17-25(30)29-28-15-22-6-5-7-24(33-3)26(22)35-16-20-8-10-21(11-9-20)27(31)32/h5-15H,4,16-17H2,1-3H3,(H,29,30)(H,31,32)/b28-15+
InChIKeyFTRLJYQYICKQLD-RWPZCVJISA-N
XLogP4.37
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.37
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'}

Analyze 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193213
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193597
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
2-(2-bromo-4-ethylphenoxy)-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 4981068
2-(3-ethyl-5-methylphenoxy)-N-[(E)-[4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126003723
N-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 1249215
N-[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5497349

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126192884) is 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCc1cc(C)cc(OCC(=O)N/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is FTRLJYQYICKQLD-RWPZCVJISA-N. The full InChI is InChI=1S/C27H28N2O6/c1-4-19-12-18(2)13-23(14-19)34-17-25(30)29-28-15-22-6-5-7-24(33-3)26(22)35-16-20-8-10-21(11-9-20)27(31)32/h5-15H,4,16-17H2,1-3H3,(H,29,30)(H,31,32)/b28-15+.
What are the key properties of 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126192884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).