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

C25H29ClN2O4 — CID 19572459

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

[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19572459) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 19572459
• Molecular Formula: C25H29ClN2O4
• Molecular Weight: 456.97 g/mol
• Exact Mass: 456.18
• IUPAC Name: [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
• SMILES: Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4ccco4)CC3)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C25H29ClN2O4/c1-17(2)21-14-22(26)18(3)13-24(21)31-16-20-6-7-23(32-20)25(29)28-10-8-27(9-11-28)15-19-5-4-12-30-19/h4-7,12-14,17H,8-11,15-16H2,1-3H3
• InChIKey: JIPSZCKRASGFEL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 59.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (CID 19572459) is [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4ccco4)CC3)o2)c(C(C)C)cc1Cl.

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

The InChIKey is JIPSZCKRASGFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-17(2)21-14-22(26)18(3)13-24(21)31-16-20-6-7-23(32-20)25(29)28-10-8-27(9-11-28)15-19-5-4-12-30-19/h4-7,12-14,17H,8-11,15-16H2,1-3H3.

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

[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 456.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-(furan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19572459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).