5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene

C38H29F7O — CID 76660570

IUPAC5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C=CC(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C38H29F7O/c1-2-3-4-5-24-6-10-26(11-7-24)28-14-16-32(33(39)20-28)29-15-17-31(34(40)21-29)27-12-8-25(9-13-27)18-19-38(44,45)46-30-22-35(41)37(43)36(42)23-30/h6-23H,2-5H2,1H3
InChIKeySACAXWHWFQNGHA-UHFFFAOYSA-N
MW634.64 g/mol
LogP11.80
Rot. Bonds11

About 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene

5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene (PubChem CID 76660570) has the molecular formula C38H29F7O and a molecular weight of 634.64 g/mol. Its IUPAC name is 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene
PubChem CID76660570
Molecular FormulaC38H29F7O
Molecular Weight634.64 g/mol
Exact Mass634.21
IUPAC Name5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C=CC(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C38H29F7O/c1-2-3-4-5-24-6-10-26(11-7-24)28-14-16-32(33(39)20-28)29-15-17-31(34(40)21-29)27-12-8-25(9-13-27)18-19-38(44,45)46-30-22-35(41)37(43)36(42)23-30/h6-23H,2-5H2,1H3
InChIKeySACAXWHWFQNGHA-UHFFFAOYSA-N
XLogP11.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 511.80
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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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
1-(3,4-difluorophenyl)-4-[(E)-1,1-difluoro-3-[4-(4-propylphenyl)phenyl]prop-2-enoxy]-2-fluorobenzene
CID 58077415
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328163
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59329136
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;ethane
CID 144729739
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328398
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 59329007
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968

Frequently Asked Questions

What is the IUPAC name of 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene (CID 76660570) is 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C=CC(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene?
The InChIKey is SACAXWHWFQNGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F7O/c1-2-3-4-5-24-6-10-26(11-7-24)28-14-16-32(33(39)20-28)29-15-17-31(34(40)21-29)27-12-8-25(9-13-27)18-19-38(44,45)46-30-22-35(41)37(43)36(42)23-30/h6-23H,2-5H2,1H3.
What are the key properties of 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene?
5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene has a molecular weight of 634.64 g/mol, XLogP of 11.80, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-difluoro-3-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 76660570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).