8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid

C18H22N4O3 — CID 23778456

IUPAC8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)N/N=C/c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H22N4O3/c23-17(5-3-1-2-4-6-18(24)25)21-20-13-15-7-9-16(10-8-15)22-12-11-19-14-22/h7-14H,1-6H2,(H,21,23)(H,24,25)/b20-13+
InChIKeyFODBAVMUSBIRME-DEDYPNTBSA-N
MW342.40 g/mol
LogP2.75
Rot. Bonds10

About 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid

8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid (PubChem CID 23778456) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
PubChem CID23778456
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)N/N=C/c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H22N4O3/c23-17(5-3-1-2-4-6-18(24)25)21-20-13-15-7-9-16(10-8-15)22-12-11-19-14-22/h7-14H,1-6H2,(H,21,23)(H,24,25)/b20-13+
InChIKeyFODBAVMUSBIRME-DEDYPNTBSA-N
XLogP2.75
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 135777450
7-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 23749398
2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid
CID 77013453
4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide
CID 47007350
6-oxo-6-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]hexanoic acid
CID 44621714
7-[(2E)-2-[[4-(2-hydroxyethoxy)phenyl]methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 23864469
N,N'-bis[(4-chlorophenyl)methylideneamino]nonanediamide
CID 3703961
N,N'-bis[(4-bromophenyl)methylideneamino]heptanediamide
CID 3539768
N,N'-bis[(Z)-(4-fluorophenyl)methylideneamino]decanediamide
CID 6277081
N-[(E)-pyridin-4-ylmethylideneamino]hexadecanamide
CID 45055038
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
CID 15045263
7-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-7-oxoheptanoic acid
CID 23778466

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid?
The IUPAC name of 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid (CID 23778456) is 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid.
What is the SMILES notation for 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid?
The canonical SMILES for 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)N/N=C/c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid?
The InChIKey is FODBAVMUSBIRME-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-17(5-3-1-2-4-6-18(24)25)21-20-13-15-7-9-16(10-8-15)22-12-11-19-14-22/h7-14H,1-6H2,(H,21,23)(H,24,25)/b20-13+.
What are the key properties of 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid?
8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid is sourced from PubChem (CID 23778456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).