1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one

C27H28N2O2+2 — CID 7660391

IUPAC1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C27H26N2O2/c30-26-19-23(27-24-11-5-4-10-22(24)12-13-25(27)31-26)20-29-17-15-28(16-18-29)14-6-9-21-7-2-1-3-8-21/h1-13,19H,14-18,20H2/p+2/b9-6+
InChIKeyDRKFODLCHJHPOM-RMKNXTFCSA-P
MW412.53 g/mol
LogP1.94
Rot. Bonds5

About 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one

1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 7660391) has the molecular formula C27H28N2O2+2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID7660391
Molecular FormulaC27H28N2O2+2
Molecular Weight412.53 g/mol
Exact Mass412.21
IUPAC Name1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C27H26N2O2/c30-26-19-23(27-24-11-5-4-10-22(24)12-13-25(27)31-26)20-29-17-15-28(16-18-29)14-6-9-21-7-2-1-3-8-21/h1-13,19H,14-18,20H2/p+2/b9-6+
InChIKeyDRKFODLCHJHPOM-RMKNXTFCSA-P
XLogP1.94
TPSA39.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one (CID 7660391) is 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one is O=c1cc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is DRKFODLCHJHPOM-RMKNXTFCSA-P. The full InChI is InChI=1S/C27H26N2O2/c30-26-19-23(27-24-11-5-4-10-22(24)12-13-25(27)31-26)20-29-17-15-28(16-18-29)14-6-9-21-7-2-1-3-8-21/h1-13,19H,14-18,20H2/p+2/b9-6+.
What are the key properties of 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one?
1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 412.53 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 7660391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).