N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

C23H24Cl2N4O4 — CID 55788848

IUPACN'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)CCOc2cccc(Cl)c2Cl)c2ccccc2c1=O
InChIInChI=1S/C23H24Cl2N4O4/c1-2-3-6-13-29-23(32)16-9-5-4-8-15(16)21(28-29)22(31)27-26-19(30)12-14-33-18-11-7-10-17(24)20(18)25/h4-5,7-11H,2-3,6,12-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyMFMUNPKEKBTOAQ-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.12
Rot. Bonds9

About N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 55788848) has the molecular formula C23H24Cl2N4O4 and a molecular weight of 491.38 g/mol. Its IUPAC name is N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID55788848
Molecular FormulaC23H24Cl2N4O4
Molecular Weight491.38 g/mol
Exact Mass490.12
IUPAC NameN'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)CCOc2cccc(Cl)c2Cl)c2ccccc2c1=O
InChIInChI=1S/C23H24Cl2N4O4/c1-2-3-6-13-29-23(32)16-9-5-4-8-15(16)21(28-29)22(31)27-26-19(30)12-14-33-18-11-7-10-17(24)20(18)25/h4-5,7-11H,2-3,6,12-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyMFMUNPKEKBTOAQ-UHFFFAOYSA-N
XLogP4.12
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.12
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'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788932
4-oxo-3-pentyl-N'-(3-pyridin-2-ylpropanoyl)phthalazine-1-carbohydrazide
CID 60599880
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N'-[3-(furan-2-yl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24586065
N'-[3-(2,4-dimethylphenyl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 41453316
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55880429
N'-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55713248
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074

Frequently Asked Questions

What is the IUPAC name of N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 55788848) is N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)CCOc2cccc(Cl)c2Cl)c2ccccc2c1=O.
What is the InChIKey of N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is MFMUNPKEKBTOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4/c1-2-3-6-13-29-23(32)16-9-5-4-8-15(16)21(28-29)22(31)27-26-19(30)12-14-33-18-11-7-10-17(24)20(18)25/h4-5,7-11H,2-3,6,12-14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 491.38 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55788848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).