1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C30H30N6O2 — CID 51360408

IUPAC1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1ccc(-n2nnnc2C(c2cc3ccccc3o2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C30H30N6O2/c1-37-26-15-13-25(14-16-26)36-30(31-32-33-36)29(28-22-24-11-5-6-12-27(24)38-28)35-20-18-34(19-21-35)17-7-10-23-8-3-2-4-9-23/h2-16,22,29H,17-21H2,1H3/b10-7+
InChIKeyYWZVVGOZWVZUQK-JXMROGBWSA-N
MW506.61 g/mol
LogP4.84
Rot. Bonds8

About 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360408) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360408
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1ccc(-n2nnnc2C(c2cc3ccccc3o2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C30H30N6O2/c1-37-26-15-13-25(14-16-26)36-30(31-32-33-36)29(28-22-24-11-5-6-12-27(24)38-28)35-20-18-34(19-21-35)17-7-10-23-8-3-2-4-9-23/h2-16,22,29H,17-21H2,1H3/b10-7+
InChIKeyYWZVVGOZWVZUQK-JXMROGBWSA-N
XLogP4.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360408) is 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is COc1ccc(-n2nnnc2C(c2cc3ccccc3o2)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is YWZVVGOZWVZUQK-JXMROGBWSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-37-26-15-13-25(14-16-26)36-30(31-32-33-36)29(28-22-24-11-5-6-12-27(24)38-28)35-20-18-34(19-21-35)17-7-10-23-8-3-2-4-9-23/h2-16,22,29H,17-21H2,1H3/b10-7+.
What are the key properties of 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 506.61 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).