4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

C21H17N3O4 — CID 6875276

IUPAC4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccncc2)cc1
InChIInChI=1S/C21H17N3O4/c25-20(16-9-11-22-12-10-16)24-23-13-18-3-1-2-4-19(18)28-14-15-5-7-17(8-6-15)21(26)27/h1-13H,14H2,(H,24,25)(H,26,27)/b23-13+
InChIKeyIDNLLMLUHJTAFR-YDZHTSKRSA-N
MW375.38 g/mol
LogP3.12
Rot. Bonds7

About 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 6875276) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID6875276
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccncc2)cc1
InChIInChI=1S/C21H17N3O4/c25-20(16-9-11-22-12-10-16)24-23-13-18-3-1-2-4-19(18)28-14-15-5-7-17(8-6-15)21(26)27/h1-13H,14H2,(H,24,25)(H,26,27)/b23-13+
InChIKeyIDNLLMLUHJTAFR-YDZHTSKRSA-N
XLogP3.12
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.12
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

4-[[2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 7343454
4-[[2-[(furan-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 3874055
4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126342942
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 7332805
N-[(2-ethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 690991
4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 8989417
2-[2-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8518215
methyl 4-[[2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6906959
N-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 3663554
4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126328863
N-[(Z)-[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 6090639
N-[(2-phenylmethoxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4508943

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid (CID 6875276) is 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccccc2/C=N/NC(=O)c2ccncc2)cc1.
What is the InChIKey of 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is IDNLLMLUHJTAFR-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-20(16-9-11-22-12-10-16)24-23-13-18-3-1-2-4-19(18)28-14-15-5-7-17(8-6-15)21(26)27/h1-13H,14H2,(H,24,25)(H,26,27)/b23-13+.
What are the key properties of 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6875276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).