6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid

C22H20FN3O4 — CID 110505702

IUPAC6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)ccc1OCc1ccccc1F
InChIInChI=1S/C22H20FN3O4/c1-2-29-20-11-15(12-25-26-21-10-8-16(13-24-21)22(27)28)7-9-19(20)30-14-17-5-3-4-6-18(17)23/h3-13H,2,14H2,1H3,(H,24,26)(H,27,28)/b25-12+
InChIKeyOHJQXUKMTIITLL-BRJLIKDPSA-N
MW409.42 g/mol
LogP4.34
Rot. Bonds9

About 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid

6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid (PubChem CID 110505702) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
PubChem CID110505702
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)ccc1OCc1ccccc1F
InChIInChI=1S/C22H20FN3O4/c1-2-29-20-11-15(12-25-26-21-10-8-16(13-24-21)22(27)28)7-9-19(20)30-14-17-5-3-4-6-18(17)23/h3-13H,2,14H2,1H3,(H,24,26)(H,27,28)/b25-12+
InChIKeyOHJQXUKMTIITLL-BRJLIKDPSA-N
XLogP4.34
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505703
N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382469
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126080463
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]pentanamide
CID 110506813
N'-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 8930776
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline
CID 110504955
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridin-2-amine
CID 110505665
3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
CID 110506468
3-amino-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110512156
6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505749
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21209432

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid (CID 110505702) is 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid is CCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)ccc1OCc1ccccc1F.
What is the InChIKey of 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The InChIKey is OHJQXUKMTIITLL-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-2-29-20-11-15(12-25-26-21-10-8-16(13-24-21)22(27)28)7-9-19(20)30-14-17-5-3-4-6-18(17)23/h3-13H,2,14H2,1H3,(H,24,26)(H,27,28)/b25-12+.
What are the key properties of 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid?
6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110505702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).