(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate

C21H20Cl2N2O3 — CID 7959542

IUPAC(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)Oc2ccc(Cl)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C21H20Cl2N2O3/c1-2-3-4-7-12-25-20(26)16-9-6-5-8-15(16)19(24-25)21(27)28-14-10-11-17(22)18(23)13-14/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyVQVQKPUQAVQOTG-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.50
Rot. Bonds7

About (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate

(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 7959542) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID7959542
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)Oc2ccc(Cl)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C21H20Cl2N2O3/c1-2-3-4-7-12-25-20(26)16-9-6-5-8-15(16)19(24-25)21(27)28-14-10-11-17(22)18(23)13-14/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyVQVQKPUQAVQOTG-UHFFFAOYSA-N
XLogP5.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297
1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 8766410
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate (CID 7959542) is (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)Oc2ccc(Cl)c(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is VQVQKPUQAVQOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-2-3-4-7-12-25-20(26)16-9-6-5-8-15(16)19(24-25)21(27)28-14-10-11-17(22)18(23)13-14/h5-6,8-11,13H,2-4,7,12H2,1H3.
What are the key properties of (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate?
(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 419.31 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7959542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).