4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid

C17H17N5O3 — CID 15049810

IUPAC4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid
SMILESNC(N)=N/N=C/COc1cccnc1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17N5O3/c18-17(19)22-21-10-11-25-15-2-1-9-20-14(15)8-5-12-3-6-13(7-4-12)16(23)24/h1-10H,11H2,(H,23,24)(H4,18,19,22)/b8-5+,21-10+
InChIKeyWPAAWEYHSUSZIN-OCJNCHRHSA-N
MW339.36 g/mol
LogP1.59
Rot. Bonds7

About 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid

4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid (PubChem CID 15049810) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid
PubChem CID15049810
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid
SMILESNC(N)=N/N=C/COc1cccnc1/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17N5O3/c18-17(19)22-21-10-11-25-15-2-1-9-20-14(15)8-5-12-3-6-13(7-4-12)16(23)24/h1-10H,11H2,(H,23,24)(H4,18,19,22)/b8-5+,21-10+
InChIKeyWPAAWEYHSUSZIN-OCJNCHRHSA-N
XLogP1.59
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[[2-[(E)-2-phenylethenyl]-3-pyridinyl]oxy]ethylideneamino]guanidine
CID 15049808
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
3-(3-phenylmethoxy-2-pyridinyl)prop-2-enyl benzoate
CID 67659568
2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid
CID 22722084
[2-[(E)-2-phenylethenyl]-3-pyridinyl] cyanate
CID 139651849
4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid
CID 102014240
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
CID 67852899
4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
CID 139791563
2,3-bis[(E)-2-phenylethenyl]pyrazine
CID 15654808
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid
CID 142780998

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid (CID 15049810) is 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid is NC(N)=N/N=C/COc1cccnc1/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid?
The InChIKey is WPAAWEYHSUSZIN-OCJNCHRHSA-N. The full InChI is InChI=1S/C17H17N5O3/c18-17(19)22-21-10-11-25-15-2-1-9-20-14(15)8-5-12-3-6-13(7-4-12)16(23)24/h1-10H,11H2,(H,23,24)(H4,18,19,22)/b8-5+,21-10+.
What are the key properties of 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid?
4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid has a molecular weight of 339.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-[(2E)-2-(diaminomethylidenehydrazinylidene)ethoxy]-2-pyridinyl]ethenyl]benzoic acid is sourced from PubChem (CID 15049810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).