propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C20H19Cl3N2O5 — CID 40988837

IUPACpropan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=N\NC(=O)COc2cc(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C20H19Cl3N2O5/c1-12(2)30-19(27)11-28-15-5-3-13(4-6-15)9-24-25-18(26)10-29-17-8-14(21)7-16(22)20(17)23/h3-9,12H,10-11H2,1-2H3,(H,25,26)/b24-9-
InChIKeySRZKUPQYQROOTD-OPVMPGTRSA-N
MW473.74 g/mol
LogP4.51
Rot. Bonds9

About propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate

propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 40988837) has the molecular formula C20H19Cl3N2O5 and a molecular weight of 473.74 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID40988837
Molecular FormulaC20H19Cl3N2O5
Molecular Weight473.74 g/mol
Exact Mass472.04
IUPAC Namepropan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=N\NC(=O)COc2cc(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C20H19Cl3N2O5/c1-12(2)30-19(27)11-28-15-5-3-13(4-6-15)9-24-25-18(26)10-29-17-8-14(21)7-16(22)20(17)23/h3-9,12H,10-11H2,1-2H3,(H,25,26)/b24-9-
InChIKeySRZKUPQYQROOTD-OPVMPGTRSA-N
XLogP4.51
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 40988895
N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
CID 126027677
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 6308469
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
2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 1233295
propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126193500
N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
CID 126006841
2-(4-bromo-2-chlorophenoxy)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 4631725
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 19189648
2-(2,5-dichlorophenoxy)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 19189880
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315897

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 40988837) is propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(/C=N\NC(=O)COc2cc(Cl)cc(Cl)c2Cl)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is SRZKUPQYQROOTD-OPVMPGTRSA-N. The full InChI is InChI=1S/C20H19Cl3N2O5/c1-12(2)30-19(27)11-28-15-5-3-13(4-6-15)9-24-25-18(26)10-29-17-8-14(21)7-16(22)20(17)23/h3-9,12H,10-11H2,1-2H3,(H,25,26)/b24-9-.
What are the key properties of propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 473.74 g/mol, XLogP of 4.51, 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-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 40988837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).