N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide

C21H23BrCl2N2O4 — CID 3329498

IUPACN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C21H23BrCl2N2O4/c1-13(2)14-5-7-18(16(22)10-14)30-12-21(28)26-25-20(27)4-3-9-29-19-8-6-15(23)11-17(19)24/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIZSIQUKOIQNMOY-UHFFFAOYSA-N
MW518.24 g/mol
LogP5.26
Rot. Bonds9

About N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide

N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide (PubChem CID 3329498) has the molecular formula C21H23BrCl2N2O4 and a molecular weight of 518.24 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
PubChem CID3329498
Molecular FormulaC21H23BrCl2N2O4
Molecular Weight518.24 g/mol
Exact Mass516.02
IUPAC NameN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C21H23BrCl2N2O4/c1-13(2)14-5-7-18(16(22)10-14)30-12-21(28)26-25-20(27)4-3-9-29-19-8-6-15(23)11-17(19)24/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIZSIQUKOIQNMOY-UHFFFAOYSA-N
XLogP5.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.24
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
N'-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 17096549
4-(2-bromo-4-propan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 19206295
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
1-N',9-N'-bis[2-(2,4-dichlorophenoxy)acetyl]nonanedihydrazide
CID 4513160
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
CID 19206243
2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17189744
4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19206344
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 723348

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide?
The IUPAC name of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide (CID 3329498) is N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide is CC(C)c1ccc(OCC(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide?
The InChIKey is IZSIQUKOIQNMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2N2O4/c1-13(2)14-5-7-18(16(22)10-14)30-12-21(28)26-25-20(27)4-3-9-29-19-8-6-15(23)11-17(19)24/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide?
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide has a molecular weight of 518.24 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide is sourced from PubChem (CID 3329498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).