propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C20H20Cl2N2O5 — CID 40988895

IUPACpropan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(C=NNC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O5/c1-13(2)29-20(26)12-27-16-6-3-14(4-7-16)10-23-24-19(25)11-28-18-8-5-15(21)9-17(18)22/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyBIWHNJFUQPPCTN-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.85
Rot. Bonds9

About propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate

propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 40988895) has the molecular formula C20H20Cl2N2O5 and a molecular weight of 439.30 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID40988895
Molecular FormulaC20H20Cl2N2O5
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Namepropan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(C=NNC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O5/c1-13(2)29-20(26)12-27-16-6-3-14(4-7-16)10-23-24-19(25)11-28-18-8-5-15(21)9-17(18)22/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyBIWHNJFUQPPCTN-UHFFFAOYSA-N
XLogP3.85
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 40988837
2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 1233295
2-(2,4-dichlorophenoxy)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 667961
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
N-[(E)-(4-cyanophenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 5348553
N-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 7332440
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
[4-[[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
CID 3661355
2-(4-bromo-2-chlorophenoxy)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 4631725
N-[(4-ethoxyphenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4164318
2-(4-chlorophenoxy)-N-[(Z)-[4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 126191967
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 5448376

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 40988895) is propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(C=NNC(=O)COc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is BIWHNJFUQPPCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5/c1-13(2)29-20(26)12-27-16-6-3-14(4-7-16)10-23-24-19(25)11-28-18-8-5-15(21)9-17(18)22/h3-10,13H,11-12H2,1-2H3,(H,24,25).
What are the key properties of propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 439.30 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 40988895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).