(4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone

C31H35FN2O2 — CID 10184693

IUPAC(4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C2c3c(C)c(N4CCN(C(=O)c5ccc(F)cc5)CC4)c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C31H35FN2O2/c1-19-7-9-23(10-8-19)27-26-22(4)28(20(2)21(3)29(26)36-31(27,5)6)33-15-17-34(18-16-33)30(35)24-11-13-25(32)14-12-24/h7-14,27H,15-18H2,1-6H3
InChIKeyUIKPSNYBWUOTEJ-UHFFFAOYSA-N
MW486.63 g/mol
LogP6.32
Rot. Bonds3

About (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone

(4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone (PubChem CID 10184693) has the molecular formula C31H35FN2O2 and a molecular weight of 486.63 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone
PubChem CID10184693
Molecular FormulaC31H35FN2O2
Molecular Weight486.63 g/mol
Exact Mass486.27
IUPAC Name(4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C2c3c(C)c(N4CCN(C(=O)c5ccc(F)cc5)CC4)c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C31H35FN2O2/c1-19-7-9-23(10-8-19)27-26-22(4)28(20(2)21(3)29(26)36-31(27,5)6)33-15-17-34(18-16-33)30(35)24-11-13-25(32)14-12-24/h7-14,27H,15-18H2,1-6H3
InChIKeyUIKPSNYBWUOTEJ-UHFFFAOYSA-N
XLogP6.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone (CID 10184693) is (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone is Cc1ccc(C2c3c(C)c(N4CCN(C(=O)c5ccc(F)cc5)CC4)c(C)c(C)c3OC2(C)C)cc1.
What is the InChIKey of (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone?
The InChIKey is UIKPSNYBWUOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O2/c1-19-7-9-23(10-8-19)27-26-22(4)28(20(2)21(3)29(26)36-31(27,5)6)33-15-17-34(18-16-33)30(35)24-11-13-25(32)14-12-24/h7-14,27H,15-18H2,1-6H3.
What are the key properties of (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone has a molecular weight of 486.63 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-3H-1-benzofuran-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 10184693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).