(4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone

C32H36N2O2 — CID 72543914

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone
SMILESC=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)co1
InChIInChI=1S/C32H36N2O2/c1-4-25(2)12-11-13-26(3)22-30-23-29(24-36-30)32(35)34-20-18-33(19-21-34)31(27-14-7-5-8-15-27)28-16-9-6-10-17-28/h4-10,12,14-17,22-24,31H,1,11,13,18-21H2,2-3H3/b25-12-,26-22+
InChIKeyFUWYHTVPTYJCEV-HYIFSMJFSA-N
MW480.65 g/mol
LogP7.14
Rot. Bonds9

About (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone (PubChem CID 72543914) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone
PubChem CID72543914
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone
SMILESC=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)co1
InChIInChI=1S/C32H36N2O2/c1-4-25(2)12-11-13-26(3)22-30-23-29(24-36-30)32(35)34-20-18-33(19-21-34)31(27-14-7-5-8-15-27)28-16-9-6-10-17-28/h4-10,12,14-17,22-24,31H,1,11,13,18-21H2,2-3H3/b25-12-,26-22+
InChIKeyFUWYHTVPTYJCEV-HYIFSMJFSA-N
XLogP7.14
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone (CID 72543914) is (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone is C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)co1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone?
The InChIKey is FUWYHTVPTYJCEV-HYIFSMJFSA-N. The full InChI is InChI=1S/C32H36N2O2/c1-4-25(2)12-11-13-26(3)22-30-23-29(24-36-30)32(35)34-20-18-33(19-21-34)31(27-14-7-5-8-15-27)28-16-9-6-10-17-28/h4-10,12,14-17,22-24,31H,1,11,13,18-21H2,2-3H3/b25-12-,26-22+.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone has a molecular weight of 480.65 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone is sourced from PubChem (CID 72543914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).