2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid

C19H28N2O4 — CID 4589828

IUPAC2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid
SMILESCC(=NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-13(17(23)24)20-21-16(22)11-25-15-9-7-14(8-10-15)19(5,6)12-18(2,3)4/h7-10H,11-12H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyAFBKTLQOJMZBPP-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.36
Rot. Bonds7

About 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid

2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid (PubChem CID 4589828) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid
PubChem CID4589828
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid
SMILESCC(=NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-13(17(23)24)20-21-16(22)11-25-15-9-7-14(8-10-15)19(5,6)12-18(2,3)4/h7-10H,11-12H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyAFBKTLQOJMZBPP-UHFFFAOYSA-N
XLogP3.36
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.36
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-[1-(4-ethylphenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3954033
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
N-[(E)-1-(4-phenylphenyl)propylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6385300
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3548730
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6084898
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6298217
4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate
CID 4592923
N-[(Z)-thiophen-2-ylmethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6058187
N-[2-(4-methylphenoxy)ethyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174747
N-[(3-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2195671
N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 5194764
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 7039350

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid?
The IUPAC name of 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid (CID 4589828) is 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid.
What is the SMILES notation for 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid?
The canonical SMILES for 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid is CC(=NNC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid?
The InChIKey is AFBKTLQOJMZBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(17(23)24)20-21-16(22)11-25-15-9-7-14(8-10-15)19(5,6)12-18(2,3)4/h7-10H,11-12H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid?
2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid is sourced from PubChem (CID 4589828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).