[3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate

C35H29ClF6O5 — CID 122500779

About [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate

[3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate (PubChem CID 122500779) has the molecular formula C35H29ClF6O5 and a molecular weight of 679.05 g/mol. Its IUPAC name is [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate.

Molecular Properties

• Compound Name: [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate
• PubChem CID: 122500779
• Molecular Formula: C35H29ClF6O5
• Molecular Weight: 679.05 g/mol
• Exact Mass: 678.16
• IUPAC Name: [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate
• SMILES: CCCCOCCC1COC(c2ccc(-c3cc(F)c(C(=O)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(Cl)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C35H29ClF6O5/c1-2-3-9-44-10-8-19-17-45-35(46-18-19)20-4-6-25(27(37)11-20)22-12-28(38)32(29(39)13-22)34(43)47-23-5-7-24(26(36)16-23)21-14-30(40)33(42)31(41)15-21/h4-7,11-16,19,35H,2-3,8-10,17-18H2,1H3
• InChIKey: WIBYBZLRLOJCHW-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.05
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate?

The IUPAC name of [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate (CID 122500779) is [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate.

What is the SMILES notation for [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate?

The canonical SMILES for [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate is CCCCOCCC1COC(c2ccc(-c3cc(F)c(C(=O)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(Cl)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate?

The InChIKey is WIBYBZLRLOJCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF6O5/c1-2-3-9-44-10-8-19-17-45-35(46-18-19)20-4-6-25(27(37)11-20)22-12-28(38)32(29(39)13-22)34(43)47-23-5-7-24(26(36)16-23)21-14-30(40)33(42)31(41)15-21/h4-7,11-16,19,35H,2-3,8-10,17-18H2,1H3.

What are the key properties of [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate?

[3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate has a molecular weight of 679.05 g/mol, XLogP of 9.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate is sourced from PubChem (CID 122500779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).