5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene

C36H24F8O — CID 134241696

IUPAC5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene
SMILESCCC1Cc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)cc3)cc2C1
InChIInChI=1S/C36H24F8O/c1-2-19-11-22-7-8-23(13-25(22)12-19)20-3-5-21(6-4-20)24-9-10-28(29(37)14-24)26-15-30(38)34(31(39)16-26)36(43,44)45-27-17-32(40)35(42)33(41)18-27/h3-10,13-19H,2,11-12H2,1H3
InChIKeySEOVPVSJTXEQNN-UHFFFAOYSA-N
MW624.57 g/mol
LogP10.78
Rot. Bonds7

About 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene

5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene (PubChem CID 134241696) has the molecular formula C36H24F8O and a molecular weight of 624.57 g/mol. Its IUPAC name is 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene
PubChem CID134241696
Molecular FormulaC36H24F8O
Molecular Weight624.57 g/mol
Exact Mass624.17
IUPAC Name5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene
SMILESCCC1Cc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)cc3)cc2C1
InChIInChI=1S/C36H24F8O/c1-2-19-11-22-7-8-23(13-25(22)12-19)20-3-5-21(6-4-20)24-9-10-28(29(37)14-24)26-15-30(38)34(31(39)16-26)36(43,44)45-27-17-32(40)35(42)33(41)18-27/h3-10,13-19H,2,11-12H2,1H3
InChIKeySEOVPVSJTXEQNN-UHFFFAOYSA-N
XLogP10.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene (CID 134241696) is 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene is CCC1Cc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)cc3)cc2C1.
What is the InChIKey of 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene?
The InChIKey is SEOVPVSJTXEQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F8O/c1-2-19-11-22-7-8-23(13-25(22)12-19)20-3-5-21(6-4-20)24-9-10-28(29(37)14-24)26-15-30(38)34(31(39)16-26)36(43,44)45-27-17-32(40)35(42)33(41)18-27/h3-10,13-19H,2,11-12H2,1H3.
What are the key properties of 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene?
5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene has a molecular weight of 624.57 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 134241696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).