[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate

C34H28F6O4 — CID 122500565

IUPAC[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
SMILESCCCOCC1CCC(c2ccc(-c3cc(F)c(C(=O)Oc4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C34H28F6O4/c1-2-11-42-17-19-3-10-32(43-18-19)21-4-7-25(27(36)13-21)22-14-30(39)33(31(40)15-22)34(41)44-23-6-8-24(28(37)16-23)20-5-9-26(35)29(38)12-20/h4-9,12-16,19,32H,2-3,10-11,17-18H2,1H3
InChIKeyMMXFCQPPZHYYEB-UHFFFAOYSA-N
MW614.58 g/mol
LogP8.97
Rot. Bonds9

About [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate

[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate (PubChem CID 122500565) has the molecular formula C34H28F6O4 and a molecular weight of 614.58 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
PubChem CID122500565
Molecular FormulaC34H28F6O4
Molecular Weight614.58 g/mol
Exact Mass614.19
IUPAC Name[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
SMILESCCCOCC1CCC(c2ccc(-c3cc(F)c(C(=O)Oc4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C34H28F6O4/c1-2-11-42-17-19-3-10-32(43-18-19)21-4-7-25(27(36)13-21)22-14-30(39)33(31(40)15-22)34(41)44-23-6-8-24(28(37)16-23)20-5-9-26(35)29(38)12-20/h4-9,12-16,19,32H,2-3,10-11,17-18H2,1H3
InChIKeyMMXFCQPPZHYYEB-UHFFFAOYSA-N
XLogP8.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.58
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate
CID 122500610
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate
CID 122500536
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane
CID 122500556
[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
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane
CID 122500751
[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate
CID 90179529
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate
CID 122500759
[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate
CID 18913757
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate?
The IUPAC name of [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate (CID 122500565) is [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate.
What is the SMILES notation for [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate?
The canonical SMILES for [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate is CCCOCC1CCC(c2ccc(-c3cc(F)c(C(=O)Oc4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate?
The InChIKey is MMXFCQPPZHYYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F6O4/c1-2-11-42-17-19-3-10-32(43-18-19)21-4-7-25(27(36)13-21)22-14-30(39)33(31(40)15-22)34(41)44-23-6-8-24(28(37)16-23)20-5-9-26(35)29(38)12-20/h4-9,12-16,19,32H,2-3,10-11,17-18H2,1H3.
What are the key properties of [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate?
[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate has a molecular weight of 614.58 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate is sourced from PubChem (CID 122500565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).