2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate

C20H21N2O4- — CID 9466108

IUPAC2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)c1ccc(C(=O)N/N=C\c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)16-8-6-15(7-9-16)19(25)22-21-12-14-4-10-17(11-5-14)26-13-18(23)24/h4-12H,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/b21-12-
InChIKeyJRBPYWJWGOJBQE-MTJSOVHGSA-M
MW353.40 g/mol
LogP1.88
Rot. Bonds6

About 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate

2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 9466108) has the molecular formula C20H21N2O4- and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID9466108
Molecular FormulaC20H21N2O4-
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)c1ccc(C(=O)N/N=C\c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)16-8-6-15(7-9-16)19(25)22-21-12-14-4-10-17(11-5-14)26-13-18(23)24/h4-12H,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/b21-12-
InChIKeyJRBPYWJWGOJBQE-MTJSOVHGSA-M
XLogP1.88
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.88
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-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
2-[4-[(4-tert-butylbenzoyl)amino]phenoxy]acetate
CID 6952976
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
4-[(4-tert-butylphenoxy)methyl]-N-[(4-cyanophenyl)methylideneamino]benzamide
CID 2470036
4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate
CID 4592923
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
4-tert-butyl-N-[(Z)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 5440236
2-[2-(carboxylatomethoxy)-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4617566
tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3937671
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate (CID 9466108) is 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate is CC(C)(C)c1ccc(C(=O)N/N=C\c2ccc(OCC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is JRBPYWJWGOJBQE-MTJSOVHGSA-M. The full InChI is InChI=1S/C20H22N2O4/c1-20(2,3)16-8-6-15(7-9-16)19(25)22-21-12-14-4-10-17(11-5-14)26-13-18(23)24/h4-12H,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/b21-12-.
What are the key properties of 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 353.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 9466108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).