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

C23H23N3O4 — CID 110505703

IUPAC6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H23N3O4/c1-3-29-21-12-18(13-25-26-22-11-9-19(14-24-22)23(27)28)8-10-20(21)30-15-17-6-4-16(2)5-7-17/h4-14H,3,15H2,1-2H3,(H,24,26)(H,27,28)/b25-13+
InChIKeyQMPWKDQMZNZWGF-DHRITJCHSA-N
MW405.45 g/mol
LogP4.51
Rot. Bonds9

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

6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid (PubChem CID 110505703) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
PubChem CID110505703
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H23N3O4/c1-3-29-21-12-18(13-25-26-22-11-9-19(14-24-22)23(27)28)8-10-20(21)30-15-17-6-4-16(2)5-7-17/h4-14H,3,15H2,1-2H3,(H,24,26)(H,27,28)/b25-13+
InChIKeyQMPWKDQMZNZWGF-DHRITJCHSA-N
XLogP4.51
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.51
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-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505702
4-ethoxy-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29148864
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505749
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxyaniline
CID 110508914
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8902430
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110340022
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773
6-[(2E)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505715

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid (CID 110505703) is 6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid is CCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The InChIKey is QMPWKDQMZNZWGF-DHRITJCHSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-29-21-12-18(13-25-26-22-11-9-19(14-24-22)23(27)28)8-10-20(21)30-15-17-6-4-16(2)5-7-17/h4-14H,3,15H2,1-2H3,(H,24,26)(H,27,28)/b25-13+.
What are the key properties of 6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid?
6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 4.51, 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-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110505703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).