4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid

C22H20N2O4S — CID 3267397

IUPAC4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)CCC(=NNC(=O)c1ccc(COc2ccccc2)cc1)c1cccs1
InChIInChI=1S/C22H20N2O4S/c25-21(26)13-12-19(20-7-4-14-29-20)23-24-22(27)17-10-8-16(9-11-17)15-28-18-5-2-1-3-6-18/h1-11,14H,12-13,15H2,(H,24,27)(H,25,26)
InChIKeyWNPNADWYPCBTJU-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.33
Rot. Bonds9

About 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid

4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid (PubChem CID 3267397) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid
PubChem CID3267397
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)CCC(=NNC(=O)c1ccc(COc2ccccc2)cc1)c1cccs1
InChIInChI=1S/C22H20N2O4S/c25-21(26)13-12-19(20-7-4-14-29-20)23-24-22(27)17-10-8-16(9-11-17)15-28-18-5-2-1-3-6-18/h1-11,14H,12-13,15H2,(H,24,27)(H,25,26)
InChIKeyWNPNADWYPCBTJU-UHFFFAOYSA-N
XLogP4.33
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(pentan-3-ylideneamino)-4-(phenoxymethyl)benzamide
CID 8518193
(4Z)-4-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid
CID 6145286
4-phenylmethoxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3322125
4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid
CID 4690416
N-[1-(4-hydroxyphenyl)propylideneamino]-4-phenylmethoxybenzamide
CID 4933037
N-(1-phenylhexylideneamino)-4-phenylmethoxybenzamide
CID 4933075
N-[(Z)-1-phenylhexylideneamino]-4-phenylmethoxybenzamide
CID 6234100
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 5402013
2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid
CID 8518059
N-(cyclododecylideneamino)-4-(phenoxymethyl)benzamide
CID 4225123
2-[4-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]phenoxy]acetic acid
CID 9176423
4-cyclopentyloxy-N-[(Z)-1-thiophen-2-ylbutylideneamino]benzamide
CID 6536354

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid (CID 3267397) is 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid is O=C(O)CCC(=NNC(=O)c1ccc(COc2ccccc2)cc1)c1cccs1.
What is the InChIKey of 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid?
The InChIKey is WNPNADWYPCBTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-21(26)13-12-19(20-7-4-14-29-20)23-24-22(27)17-10-8-16(9-11-17)15-28-18-5-2-1-3-6-18/h1-11,14H,12-13,15H2,(H,24,27)(H,25,26).
What are the key properties of 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid?
4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid has a molecular weight of 408.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 3267397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).