4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid

C26H26N2O4 — CID 6902747

IUPAC4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C26H26N2O4/c1-17(2)23-13-4-18(3)14-24(23)32-16-20-7-9-21(10-8-20)25(29)28-27-15-19-5-11-22(12-6-19)26(30)31/h4-15,17H,16H2,1-3H3,(H,28,29)(H,30,31)/b27-15+
InChIKeyDHUPFODRKBZTDD-JFLMPSFJSA-N
MW430.50 g/mol
LogP5.16
Rot. Bonds8

About 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6902747) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6902747
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C26H26N2O4/c1-17(2)23-13-4-18(3)14-24(23)32-16-20-7-9-21(10-8-20)25(29)28-27-15-19-5-11-22(12-6-19)26(30)31/h4-15,17H,16H2,1-3H3,(H,28,29)(H,30,31)/b27-15+
InChIKeyDHUPFODRKBZTDD-JFLMPSFJSA-N
XLogP5.16
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid with MolForge

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Related Compounds

N'-(4-(Benzyloxy)benzylidene)-4-hydroxybenzohydrazide
CID 6900270
3-fluoro-N'-[4-methoxy-3-(phenoxymethyl)benzylidene]benzohydrazide
CID 5431715
4-{(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)hydrazinylidene]methyl}benzoic acid
CID 6883104
2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic Acid
CID 6904634
{2-[(Z)-{2-[(4-fluorophenyl)carbonyl]hydrazinylidene}methyl]phenoxy}acetic acid
CID 6904640
3-hydroxy-N'-[(E)-(3-phenoxyphenyl)methylidene]benzohydrazide
CID 6911430
Benzoic acid 2-[(4-methoxy-benzoyl)-hydrazonomethyl]-phenyl ester
CID 9558377
3-ethoxy-N'-[(E)-(4-oxo-4H-chromen-3-yl)methylidene]benzohydrazide
CID 25237164
4-fluoro-N'-(2-isopropoxybenzylidene)benzohydrazide
CID 6874664
N''-(4-(4-isopropylbenzyloxy)-3,5-dimethoxybenzylidene)-4-hydroxybenzohydrazide
CID 44373502
N'-[(Z)-(2,5-dimethoxyphenyl)methylidene]biphenyl-4-carbohydrazide
CID 6152327
N'-(3-hydroxy-4-methoxybenzylidene)[1,1'-biphenyl]-4-carbohydrazide
CID 6868971

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid (CID 6902747) is 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2)c1.
What is the InChIKey of 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is DHUPFODRKBZTDD-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-17(2)23-13-4-18(3)14-24(23)32-16-20-7-9-21(10-8-20)25(29)28-27-15-19-5-11-22(12-6-19)26(30)31/h4-15,17H,16H2,1-3H3,(H,28,29)(H,30,31)/b27-15+.
What are the key properties of 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6902747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).