4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid

C22H17N5O6 — CID 6821628

IUPAC4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid
SMILES[H]/N=C1\OC(c2ccco2)C(=NNc2ccc(C(=O)O)cc2)C1=NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17N5O6/c23-20-18(27-25-15-9-5-13(6-10-15)22(30)31)17(19(33-20)16-2-1-11-32-16)26-24-14-7-3-12(4-8-14)21(28)29/h1-11,19,23-25H,(H,28,29)(H,30,31)/b23-20-,26-17?,27-18?
InChIKeySQWRMBBDXNYSNS-UHUIKBAKSA-N
MW447.41 g/mol
LogP3.66
Rot. Bonds7

About 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid

4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid (PubChem CID 6821628) has the molecular formula C22H17N5O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid
PubChem CID6821628
Molecular FormulaC22H17N5O6
Molecular Weight447.41 g/mol
Exact Mass447.12
IUPAC Name4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid
SMILES[H]/N=C1\OC(c2ccco2)C(=NNc2ccc(C(=O)O)cc2)C1=NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17N5O6/c23-20-18(27-25-15-9-5-13(6-10-15)22(30)31)17(19(33-20)16-2-1-11-32-16)26-24-14-7-3-12(4-8-14)21(28)29/h1-11,19,23-25H,(H,28,29)(H,30,31)/b23-20-,26-17?,27-18?
InChIKeySQWRMBBDXNYSNS-UHUIKBAKSA-N
XLogP3.66
TPSA169.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide
CID 125115599
4-[2-(1,3-dihydroinden-2-ylidene)hydrazinyl]benzoic acid
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4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 9012915
4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 124701060
4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 126969277
[(2R,3R)-3-(furan-2-yl)oxiran-2-yl]-phenylmethanone
CID 23268375
4-[1-(furan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61199818
4-phenyldiazenylbenzoic acid
CID 15276
[(4-carboxyphenyl)hydrazinylidene]-diphenylazanium nitrate
CID 134879860
silver;terephthalic acid;zinc
CID 88512761

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid (CID 6821628) is 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid is [H]/N=C1\OC(c2ccco2)C(=NNc2ccc(C(=O)O)cc2)C1=NNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid?
The InChIKey is SQWRMBBDXNYSNS-UHUIKBAKSA-N. The full InChI is InChI=1S/C22H17N5O6/c23-20-18(27-25-15-9-5-13(6-10-15)22(30)31)17(19(33-20)16-2-1-11-32-16)26-24-14-7-3-12(4-8-14)21(28)29/h1-11,19,23-25H,(H,28,29)(H,30,31)/b23-20-,26-17?,27-18?.
What are the key properties of 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid?
4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid has a molecular weight of 447.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-carboxyphenyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6821628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).