[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C22H22ClN3O4 — CID 46795329

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H22ClN3O4/c1-2-3-6-13-26-21(28)18-8-5-4-7-17(18)20(25-26)22(29)30-14-19(27)24-16-11-9-15(23)10-12-16/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,24,27)
InChIKeyVZYIFMOJINCANY-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.04
Rot. Bonds8

About [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 46795329) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID46795329
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H22ClN3O4/c1-2-3-6-13-26-21(28)18-8-5-4-7-17(18)20(25-26)22(29)30-14-19(27)24-16-11-9-15(23)10-12-16/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,24,27)
InChIKeyVZYIFMOJINCANY-UHFFFAOYSA-N
XLogP4.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2423444
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325325
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8951823
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 46795329) is [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is VZYIFMOJINCANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-2-3-6-13-26-21(28)18-8-5-4-7-17(18)20(25-26)22(29)30-14-19(27)24-16-11-9-15(23)10-12-16/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,24,27).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 46795329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).