N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

C20H20Cl2N2O6 — CID 24538206

IUPACN'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc2c1OCCO2
InChIInChI=1S/C20H20Cl2N2O6/c1-27-16-9-12(10-17-19(16)30-8-7-29-17)20(26)24-23-18(25)3-2-6-28-15-5-4-13(21)11-14(15)22/h4-5,9-11H,2-3,6-8H2,1H3,(H,23,25)(H,24,26)
InChIKeySAELISLTEJDMAF-UHFFFAOYSA-N
MW455.29 g/mol
LogP3.39
Rot. Bonds7

About N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide (PubChem CID 24538206) has the molecular formula C20H20Cl2N2O6 and a molecular weight of 455.29 g/mol. Its IUPAC name is N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
PubChem CID24538206
Molecular FormulaC20H20Cl2N2O6
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC NameN'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc2c1OCCO2
InChIInChI=1S/C20H20Cl2N2O6/c1-27-16-9-12(10-17-19(16)30-8-7-29-17)20(26)24-23-18(25)3-2-6-28-15-5-4-13(21)11-14(15)22/h4-5,9-11H,2-3,6-8H2,1H3,(H,23,25)(H,24,26)
InChIKeySAELISLTEJDMAF-UHFFFAOYSA-N
XLogP3.39
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
N-(5-chloro-2-methoxyphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777203
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
5-methoxy-N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9366364
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-pentoxybenzohydrazide
CID 4935342
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 2818575
N'-[4-(2,4-dichlorophenoxy)butanoyl]-2-(2-methoxyethoxy)benzohydrazide
CID 17355597
3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
CID 4959624
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide
CID 1107945

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The IUPAC name of N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide (CID 24538206) is N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide.
What is the SMILES notation for N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The canonical SMILES for N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide is COc1cc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc2c1OCCO2.
What is the InChIKey of N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The InChIKey is SAELISLTEJDMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O6/c1-27-16-9-12(10-17-19(16)30-8-7-29-17)20(26)24-23-18(25)3-2-6-28-15-5-4-13(21)11-14(15)22/h4-5,9-11H,2-3,6-8H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide has a molecular weight of 455.29 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide is sourced from PubChem (CID 24538206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).