(4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate

C29H24F6O4 — CID 88857198

About (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate

(4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate (PubChem CID 88857198) has the molecular formula C29H24F6O4 and a molecular weight of 550.50 g/mol. Its IUPAC name is (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate.

Molecular Properties

• Compound Name: (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
• PubChem CID: 88857198
• Molecular Formula: C29H24F6O4
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.16
• IUPAC Name: (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
• SMILES: CCOc1ccc(OC(=O)c2ccc(C3CC=C(c4ccc(C(C)O)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C29H24F6O4/c1-3-38-21-12-13-22(28(35)27(21)34)39-29(37)20-11-10-19(25(32)26(20)33)16-6-4-15(5-7-16)18-9-8-17(14(2)36)23(30)24(18)31/h4,8-14,16,36H,3,5-7H2,1-2H3
• InChIKey: DEABONAOSLVBSB-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate?

The IUPAC name of (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate (CID 88857198) is (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate.

What is the SMILES notation for (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate?

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

What is the InChIKey of (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate?

The InChIKey is DEABONAOSLVBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6O4/c1-3-38-21-12-13-22(28(35)27(21)34)39-29(37)20-11-10-19(25(32)26(20)33)16-6-4-15(5-7-16)18-9-8-17(14(2)36)23(30)24(18)31/h4,8-14,16,36H,3,5-7H2,1-2H3.

What are the key properties of (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate?

(4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate has a molecular weight of 550.50 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate is sourced from PubChem (CID 88857198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).