4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate

C24H29N2O4- — CID 4592923

IUPAC4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C24H30N2O4/c1-23(2,3)16-24(4,5)19-10-12-20(13-11-19)30-15-21(27)26-25-14-17-6-8-18(9-7-17)22(28)29/h6-14H,15-16H2,1-5H3,(H,26,27)(H,28,29)/p-1
InChIKeyAFIZLZSOCXYQFQ-UHFFFAOYSA-M
MW409.51 g/mol
LogP3.29
Rot. Bonds8

About 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate

4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 4592923) has the molecular formula C24H29N2O4- and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID4592923
Molecular FormulaC24H29N2O4-
Molecular Weight409.51 g/mol
Exact Mass409.21
IUPAC Name4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C24H30N2O4/c1-23(2,3)16-24(4,5)19-10-12-20(13-11-19)30-15-21(27)26-25-14-17-6-8-18(9-7-17)22(28)29/h6-14H,15-16H2,1-5H3,(H,26,27)(H,28,29)/p-1
InChIKeyAFIZLZSOCXYQFQ-UHFFFAOYSA-M
XLogP3.29
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6298217
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 7039350
[4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6321684
2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 5194764
N-[(3-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2195671
N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3098172
2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9466108
N-[(Z)-thiophen-2-ylmethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6058187
2-(4-tert-butylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 2353273
2-(4-tert-butylphenoxy)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5419819
[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5146803

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate (CID 4592923) is 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is AFIZLZSOCXYQFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N2O4/c1-23(2,3)16-24(4,5)19-10-12-20(13-11-19)30-15-21(27)26-25-14-17-6-8-18(9-7-17)22(28)29/h6-14H,15-16H2,1-5H3,(H,26,27)(H,28,29)/p-1.
What are the key properties of 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate?
4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 409.51 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 4592923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).