2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one

C40H34ClN5O3 — CID 67216561

IUPAC2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one
SMILESCc1ccc(C)c(-c2n[nH]c(=O)c3ccccc23)c1.Cc1ccc(C)c(-c2nn(NC(=O)Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H20ClN3O2.C16H14N2O/c1-15-7-8-16(2)21(13-15)23-19-5-3-4-6-20(19)24(30)28(27-23)26-22(29)14-17-9-11-18(25)12-10-17;1-10-7-8-11(2)14(9-10)15-12-5-3-4-6-13(12)16(19)18-17-15/h3-13H,14H2,1-2H3,(H,26,29);3-9H,1-2H3,(H,18,19)
InChIKeyGJMIJGDEXCNDLR-UHFFFAOYSA-N
MW668.20 g/mol
LogP7.85
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one

2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one (PubChem CID 67216561) has the molecular formula C40H34ClN5O3 and a molecular weight of 668.20 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one
PubChem CID67216561
Molecular FormulaC40H34ClN5O3
Molecular Weight668.20 g/mol
Exact Mass667.24
IUPAC Name2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one
SMILESCc1ccc(C)c(-c2n[nH]c(=O)c3ccccc23)c1.Cc1ccc(C)c(-c2nn(NC(=O)Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H20ClN3O2.C16H14N2O/c1-15-7-8-16(2)21(13-15)23-19-5-3-4-6-20(19)24(30)28(27-23)26-22(29)14-17-9-11-18(25)12-10-17;1-10-7-8-11(2)14(9-10)15-12-5-3-4-6-13(12)16(19)18-17-15/h3-13H,14H2,1-2H3,(H,26,29);3-9H,1-2H3,(H,18,19)
InChIKeyGJMIJGDEXCNDLR-UHFFFAOYSA-N
XLogP7.85
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.20
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 53238894
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N-[4-(4-benzylpiperazin-1-yl)-1-oxophthalazin-2-yl]-2-(4-chlorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one (CID 67216561) is 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one is Cc1ccc(C)c(-c2n[nH]c(=O)c3ccccc23)c1.Cc1ccc(C)c(-c2nn(NC(=O)Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one?
The InChIKey is GJMIJGDEXCNDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2.C16H14N2O/c1-15-7-8-16(2)21(13-15)23-19-5-3-4-6-20(19)24(30)28(27-23)26-22(29)14-17-9-11-18(25)12-10-17;1-10-7-8-11(2)14(9-10)15-12-5-3-4-6-13(12)16(19)18-17-15/h3-13H,14H2,1-2H3,(H,26,29);3-9H,1-2H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one?
2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one has a molecular weight of 668.20 g/mol, XLogP of 7.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 67216561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).