(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate

C20H19ClN2O3 — CID 7900858

IUPAC(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H19ClN2O3/c1-2-3-6-13-23-19(24)17-8-5-4-7-16(17)18(22-23)20(25)26-15-11-9-14(21)10-12-15/h4-5,7-12H,2-3,6,13H2,1H3
InChIKeyZSSJKFBJXXBNEC-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.46
Rot. Bonds6

About (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate

(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 7900858) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID7900858
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H19ClN2O3/c1-2-3-6-13-23-19(24)17-8-5-4-7-16(17)18(22-23)20(25)26-15-11-9-14(21)10-12-15/h4-5,7-12H,2-3,6,13H2,1H3
InChIKeyZSSJKFBJXXBNEC-UHFFFAOYSA-N
XLogP4.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.46
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'}

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Related Compounds

(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7959542
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297
(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
[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
1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 8766410
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate (CID 7900858) is (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is ZSSJKFBJXXBNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-2-3-6-13-23-19(24)17-8-5-4-7-16(17)18(22-23)20(25)26-15-11-9-14(21)10-12-15/h4-5,7-12H,2-3,6,13H2,1H3.
What are the key properties of (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate?
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 7900858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).