[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

C28H33ClN2O3 — CID 19325278

About [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19325278) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19325278
• Molecular Formula: C28H33ClN2O3
• Molecular Weight: 481.04 g/mol
• Exact Mass: 480.22
• IUPAC Name: [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1cccc(CN2CCN(C(=O)c3ccc(COc4cc(C)c(Cl)cc4C(C)C)o3)CC2)c1
• InChI: InChI=1S/C28H33ClN2O3/c1-19(2)24-16-25(29)21(4)15-27(24)33-18-23-8-9-26(34-23)28(32)31-12-10-30(11-13-31)17-22-7-5-6-20(3)14-22/h5-9,14-16,19H,10-13,17-18H2,1-4H3
• InChIKey: RPCAGDTYPRLXAR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.04
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19325278) is [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1cccc(CN2CCN(C(=O)c3ccc(COc4cc(C)c(Cl)cc4C(C)C)o3)CC2)c1.

What is the InChIKey of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is RPCAGDTYPRLXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-19(2)24-16-25(29)21(4)15-27(24)33-18-23-8-9-26(34-23)28(32)31-12-10-30(11-13-31)17-22-7-5-6-20(3)14-22/h5-9,14-16,19H,10-13,17-18H2,1-4H3.

What are the key properties of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?

[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 481.04 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19325278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).