3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

C23H22N2O4 — CID 110505152

IUPAC3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1OCc1ccc(C)cc1
InChIInChI=1S/C23H22N2O4/c1-16-6-8-17(9-7-16)15-29-22-12-18(10-11-21(22)28-2)14-24-25-20-5-3-4-19(13-20)23(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b24-14+
InChIKeyIBZRWYZOGHFFHV-ZVHZXABRSA-N
MW390.44 g/mol
LogP4.73
Rot. Bonds8

About 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110505152) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110505152
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1OCc1ccc(C)cc1
InChIInChI=1S/C23H22N2O4/c1-16-6-8-17(9-7-16)15-29-22-12-18(10-11-21(22)28-2)14-24-25-20-5-3-4-19(13-20)23(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b24-14+
InChIKeyIBZRWYZOGHFFHV-ZVHZXABRSA-N
XLogP4.73
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-methylaniline
CID 5084766
3-chloro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
CID 110506478
4-fluoro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110506224
3-amino-N-[(Z)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110512172
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19580133
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 19656131
3-[(2Z)-2-[(4-benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 6039493
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841497

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid (CID 110505152) is 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is COc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1OCc1ccc(C)cc1.
What is the InChIKey of 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is IBZRWYZOGHFFHV-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-16-6-8-17(9-7-16)15-29-22-12-18(10-11-21(22)28-2)14-24-25-20-5-3-4-19(13-20)23(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b24-14+.
What are the key properties of 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110505152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).