[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate

C28H22F6O3 — CID 88856374

About [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate

[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate (PubChem CID 88856374) has the molecular formula C28H22F6O3 and a molecular weight of 520.47 g/mol. Its IUPAC name is [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate
• PubChem CID: 88856374
• Molecular Formula: C28H22F6O3
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.15
• IUPAC Name: [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate
• SMILES: CCOc1ccc(-c2ccc(C3CC=C(OC(=O)c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C28H22F6O3/c1-3-36-21-13-12-19(25(32)27(21)34)18-11-10-17(23(30)24(18)31)15-5-7-16(8-6-15)37-28(35)20-9-4-14(2)22(29)26(20)33/h4,7,9-13,15H,3,5-6,8H2,1-2H3
• InChIKey: IPMGBKTYKWQAMX-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate?

The IUPAC name of [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate (CID 88856374) is [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate.

What is the SMILES notation for [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate?

The canonical SMILES for [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate is CCOc1ccc(-c2ccc(C3CC=C(OC(=O)c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate?

The InChIKey is IPMGBKTYKWQAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6O3/c1-3-36-21-13-12-19(25(32)27(21)34)18-11-10-17(23(30)24(18)31)15-5-7-16(8-6-15)37-28(35)20-9-4-14(2)22(29)26(20)33/h4,7,9-13,15H,3,5-6,8H2,1-2H3.

What are the key properties of [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate?

[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate has a molecular weight of 520.47 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexen-1-yl] 2,3-difluoro-4-methylbenzoate is sourced from PubChem (CID 88856374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).