1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone

C27H26N4O2 — CID 6407344

IUPAC1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)COc4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C27H26N4O2/c1-20-11-13-21(14-12-20)26-23-9-5-6-10-24(23)27(29-28-26)31-17-15-30(16-18-31)25(32)19-33-22-7-3-2-4-8-22/h2-14H,15-19H2,1H3
InChIKeyPMCFOFZDBXYARN-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.33
Rot. Bonds5

About 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 6407344) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID6407344
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)COc4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C27H26N4O2/c1-20-11-13-21(14-12-20)26-23-9-5-6-10-24(23)27(29-28-26)31-17-15-30(16-18-31)25(32)19-33-22-7-3-2-4-8-22/h2-14H,15-19H2,1H3
InChIKeyPMCFOFZDBXYARN-UHFFFAOYSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone (CID 6407344) is 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone is Cc1ccc(-c2nnc(N3CCN(C(=O)COc4ccccc4)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is PMCFOFZDBXYARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-20-11-13-21(14-12-20)26-23-9-5-6-10-24(23)27(29-28-26)31-17-15-30(16-18-31)25(32)19-33-22-7-3-2-4-8-22/h2-14H,15-19H2,1H3.
What are the key properties of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 438.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 6407344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).