2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide

C21H20ClN3O3 — CID 2937149

IUPAC2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C21H20ClN3O3/c22-15-9-7-14(8-10-15)20-17-5-1-2-6-18(17)21(27)25(24-20)13-19(26)23-12-16-4-3-11-28-16/h1-2,5-10,16H,3-4,11-13H2,(H,23,26)
InChIKeyGOGPLTCMXKWDRF-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.01
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2937149) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2937149
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C21H20ClN3O3/c22-15-9-7-14(8-10-15)20-17-5-1-2-6-18(17)21(27)25(24-20)13-19(26)23-12-16-4-3-11-28-16/h1-2,5-10,16H,3-4,11-13H2,(H,23,26)
InChIKeyGOGPLTCMXKWDRF-UHFFFAOYSA-N
XLogP3.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 2937149) is 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCC1CCCO1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is GOGPLTCMXKWDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-15-9-7-14(8-10-15)20-17-5-1-2-6-18(17)21(27)25(24-20)13-19(26)23-12-16-4-3-11-28-16/h1-2,5-10,16H,3-4,11-13H2,(H,23,26).
What are the key properties of 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 397.86 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2937149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).