2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one

C18H17ClN2O — CID 3974209

IUPAC2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one
SMILESCC(C)(C)n1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C18H17ClN2O/c1-18(2,3)21-17(22)15-7-5-4-6-14(15)16(20-21)12-8-10-13(19)11-9-12/h4-11H,1-3H3
InChIKeyNXRKPLDEGXVHRT-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.47
Rot. Bonds1

About 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one

2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one (PubChem CID 3974209) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one
PubChem CID3974209
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one
SMILESCC(C)(C)n1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C18H17ClN2O/c1-18(2,3)21-17(22)15-7-5-4-6-14(15)16(20-21)12-8-10-13(19)11-9-12/h4-11H,1-3H3
InChIKeyNXRKPLDEGXVHRT-UHFFFAOYSA-N
XLogP4.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one?
The IUPAC name of 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one (CID 3974209) is 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one.
What is the SMILES notation for 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one?
The canonical SMILES for 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one is CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one?
The InChIKey is NXRKPLDEGXVHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-18(2,3)21-17(22)15-7-5-4-6-14(15)16(20-21)12-8-10-13(19)11-9-12/h4-11H,1-3H3.
What are the key properties of 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one?
2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one has a molecular weight of 312.80 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one is sourced from PubChem (CID 3974209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).