5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one

C29H32N2O2 — CID 86273382

IUPAC5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one
SMILESCc1ccc(N2CCN(CCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1
InChIInChI=1S/C29H32N2O2/c1-23-12-14-26(15-13-23)31-20-18-30(19-21-31)17-16-27-22-29(28(32)33-27,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3
InChIKeyMFFSOQQWFUWBDK-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.81
Rot. Bonds6

About 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one

5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one (PubChem CID 86273382) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one.

Molecular Properties

Compound Name5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one
PubChem CID86273382
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one
SMILESCc1ccc(N2CCN(CCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1
InChIInChI=1S/C29H32N2O2/c1-23-12-14-26(15-13-23)31-20-18-30(19-21-31)17-16-27-22-29(28(32)33-27,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3
InChIKeyMFFSOQQWFUWBDK-UHFFFAOYSA-N
XLogP4.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one?
The IUPAC name of 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one (CID 86273382) is 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one.
What is the SMILES notation for 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one?
The canonical SMILES for 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one is Cc1ccc(N2CCN(CCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1.
What is the InChIKey of 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one?
The InChIKey is MFFSOQQWFUWBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-23-12-14-26(15-13-23)31-20-18-30(19-21-31)17-16-27-22-29(28(32)33-27,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3.
What are the key properties of 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one?
5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one has a molecular weight of 440.59 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-3,3-diphenyloxolan-2-one is sourced from PubChem (CID 86273382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).