methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate

C32H33ClF2N2O4 — CID 67227596

About methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate

methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate (PubChem CID 67227596) has the molecular formula C32H33ClF2N2O4 and a molecular weight of 583.08 g/mol. Its IUPAC name is methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate
• PubChem CID: 67227596
• Molecular Formula: C32H33ClF2N2O4
• Molecular Weight: 583.08 g/mol
• Exact Mass: 582.21
• IUPAC Name: methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cccc(F)c1F
• InChI: InChI=1S/C32H33ClF2N2O4/c1-32(2)18-26(21-7-9-23(33)10-8-21)22(20-40-32)19-36-13-15-37(16-14-36)24-11-12-25(31(38)39-3)29(17-24)41-28-6-4-5-27(34)30(28)35/h4-12,17H,13-16,18-20H2,1-3H3
• InChIKey: RVPGJOTWFBFAOI-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.08
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate?

The IUPAC name of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate (CID 67227596) is methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate.

What is the SMILES notation for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate?

The canonical SMILES for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cccc(F)c1F.

What is the InChIKey of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate?

The InChIKey is RVPGJOTWFBFAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N2O4/c1-32(2)18-26(21-7-9-23(33)10-8-21)22(20-40-32)19-36-13-15-37(16-14-36)24-11-12-25(31(38)39-3)29(17-24)41-28-6-4-5-27(34)30(28)35/h4-12,17H,13-16,18-20H2,1-3H3.

What are the key properties of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate?

methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate has a molecular weight of 583.08 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(2,3-difluorophenoxy)benzoate is sourced from PubChem (CID 67227596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).