4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C23H19FN2O4 — CID 126242674

IUPAC4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H19FN2O4/c24-20-9-3-16(4-10-20)13-22(27)26-25-14-17-5-11-21(12-6-17)30-15-18-1-7-19(8-2-18)23(28)29/h1-12,14H,13,15H2,(H,26,27)(H,28,29)/b25-14+
InChIKeySDDBYWCMTOLACO-AFUMVMLFSA-N
MW406.41 g/mol
LogP3.80
Rot. Bonds8

About 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126242674) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126242674
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H19FN2O4/c24-20-9-3-16(4-10-20)13-22(27)26-25-14-17-5-11-21(12-6-17)30-15-18-1-7-19(8-2-18)23(28)29/h1-12,14H,13,15H2,(H,26,27)(H,28,29)/b25-14+
InChIKeySDDBYWCMTOLACO-AFUMVMLFSA-N
XLogP3.80
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095
2-(4-fluorophenyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126248647
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126236043
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 21380160
N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenylacetamide
CID 6899001
N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 97262973
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
4-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110337635
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
(2R)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenoxypropanamide
CID 7275620

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126242674) is 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is SDDBYWCMTOLACO-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19FN2O4/c24-20-9-3-16(4-10-20)13-22(27)26-25-14-17-5-11-21(12-6-17)30-15-18-1-7-19(8-2-18)23(28)29/h1-12,14H,13,15H2,(H,26,27)(H,28,29)/b25-14+.
What are the key properties of 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 406.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126242674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).