1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine

C32H40N2O3 — CID 10163989

IUPAC1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(OC)(c3ccc(C)cc3)C(C)(C)O4)CC2)cc1
InChIInChI=1S/C32H40N2O3/c1-21-9-11-25(12-10-21)32(36-8)28-24(4)29(22(2)23(3)30(28)37-31(32,5)6)34-19-17-33(18-20-34)26-13-15-27(35-7)16-14-26/h9-16H,17-20H2,1-8H3
InChIKeyLWVUSSXJMDEBJM-UHFFFAOYSA-N
MW500.68 g/mol
LogP6.32
Rot. Bonds5

About 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine

1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine (PubChem CID 10163989) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine
PubChem CID10163989
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(OC)(c3ccc(C)cc3)C(C)(C)O4)CC2)cc1
InChIInChI=1S/C32H40N2O3/c1-21-9-11-25(12-10-21)32(36-8)28-24(4)29(22(2)23(3)30(28)37-31(32,5)6)34-19-17-33(18-20-34)26-13-15-27(35-7)16-14-26/h9-16H,17-20H2,1-8H3
InChIKeyLWVUSSXJMDEBJM-UHFFFAOYSA-N
XLogP6.32
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine (CID 10163989) is 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(OC)(c3ccc(C)cc3)C(C)(C)O4)CC2)cc1.
What is the InChIKey of 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is LWVUSSXJMDEBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-21-9-11-25(12-10-21)32(36-8)28-24(4)29(22(2)23(3)30(28)37-31(32,5)6)34-19-17-33(18-20-34)26-13-15-27(35-7)16-14-26/h9-16H,17-20H2,1-8H3.
What are the key properties of 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine?
1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 500.68 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 10163989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).