1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C31H30N6O3 — CID 51360398

IUPAC1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2cc3ccccc3o2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C31H30N6O3/c1-2-7-23(8-3-1)9-6-14-35-15-17-36(18-16-35)30(29-21-24-10-4-5-11-26(24)40-29)31-32-33-34-37(31)25-12-13-27-28(22-25)39-20-19-38-27/h1-13,21-22,30H,14-20H2/b9-6+
InChIKeyMRTOQJQYUYGLGM-RMKNXTFCSA-N
MW534.62 g/mol
LogP4.60
Rot. Bonds7

About 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360398) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360398
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC Name1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2cc3ccccc3o2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C31H30N6O3/c1-2-7-23(8-3-1)9-6-14-35-15-17-36(18-16-35)30(29-21-24-10-4-5-11-26(24)40-29)31-32-33-34-37(31)25-12-13-27-28(22-25)39-20-19-38-27/h1-13,21-22,30H,14-20H2/b9-6+
InChIKeyMRTOQJQYUYGLGM-RMKNXTFCSA-N
XLogP4.60
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360398) is 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is C(=C/c1ccccc1)\CN1CCN(C(c2cc3ccccc3o2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is MRTOQJQYUYGLGM-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-2-7-23(8-3-1)9-6-14-35-15-17-36(18-16-35)30(29-21-24-10-4-5-11-26(24)40-29)31-32-33-34-37(31)25-12-13-27-28(22-25)39-20-19-38-27/h1-13,21-22,30H,14-20H2/b9-6+.
What are the key properties of 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 534.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).