2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C30H22F8O — CID 59582833

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H22F8O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-11-22(23(31)12-19)20-13-24(32)28(25(33)14-20)30(37,38)39-21-15-26(34)29(36)27(35)16-21/h6-16H,2-5H2,1H3
InChIKeyKOFASFPAZGQDKP-UHFFFAOYSA-N
MW550.49 g/mol
LogP9.72
Rot. Bonds9

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59582833) has the molecular formula C30H22F8O and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
PubChem CID59582833
Molecular FormulaC30H22F8O
Molecular Weight550.49 g/mol
Exact Mass550.15
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H22F8O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-11-22(23(31)12-19)20-13-24(32)28(25(33)14-20)30(37,38)39-21-15-26(34)29(36)27(35)16-21/h6-16H,2-5H2,1H3
InChIKeyKOFASFPAZGQDKP-UHFFFAOYSA-N
XLogP9.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 59582833) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is KOFASFPAZGQDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F8O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-11-22(23(31)12-19)20-13-24(32)28(25(33)14-20)30(37,38)39-21-15-26(34)29(36)27(35)16-21/h6-16H,2-5H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 550.49 g/mol, XLogP of 9.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59582833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).