2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione

C30H32N2O3 — CID 3039717

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCC2(c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C30H32N2O3/c1-35-27-16-8-7-15-26(27)32-21-19-31(20-22-32)18-10-9-17-30(23-11-3-2-4-12-23)28(33)24-13-5-6-14-25(24)29(30)34/h2-8,11-16H,9-10,17-22H2,1H3
InChIKeyOMAKLGRSOONRJN-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.00
Rot. Bonds8

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione (PubChem CID 3039717) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
PubChem CID3039717
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCC2(c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C30H32N2O3/c1-35-27-16-8-7-15-26(27)32-21-19-31(20-22-32)18-10-9-17-30(23-11-3-2-4-12-23)28(33)24-13-5-6-14-25(24)29(30)34/h2-8,11-16H,9-10,17-22H2,1H3
InChIKeyOMAKLGRSOONRJN-UHFFFAOYSA-N
XLogP5.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione (CID 3039717) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione is COc1ccccc1N1CCN(CCCCC2(c3ccccc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione?
The InChIKey is OMAKLGRSOONRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-35-27-16-8-7-15-26(27)32-21-19-31(20-22-32)18-10-9-17-30(23-11-3-2-4-12-23)28(33)24-13-5-6-14-25(24)29(30)34/h2-8,11-16H,9-10,17-22H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione has a molecular weight of 468.60 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione is sourced from PubChem (CID 3039717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).