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

C28H28N4O2 — CID 6407401

IUPAC2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H28N4O2/c1-20-7-11-22(12-8-20)27-24-5-3-4-6-25(24)28(30-29-27)32-17-15-31(16-18-32)26(33)19-34-23-13-9-21(2)10-14-23/h3-14H,15-19H2,1-2H3
InChIKeyLMLSKHAUJHAQFO-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.64
Rot. Bonds5

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

2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone (PubChem CID 6407401) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
PubChem CID6407401
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H28N4O2/c1-20-7-11-22(12-8-20)27-24-5-3-4-6-25(24)28(30-29-27)32-17-15-31(16-18-32)26(33)19-34-23-13-9-21(2)10-14-23/h3-14H,15-19H2,1-2H3
InChIKeyLMLSKHAUJHAQFO-UHFFFAOYSA-N
XLogP4.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone (CID 6407401) is 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The InChIKey is LMLSKHAUJHAQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-7-11-22(12-8-20)27-24-5-3-4-6-25(24)28(30-29-27)32-17-15-31(16-18-32)26(33)19-34-23-13-9-21(2)10-14-23/h3-14H,15-19H2,1-2H3.
What are the key properties of 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 6407401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).