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

C31H23F7O — CID 134437850

IUPAC5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene
SMILESCCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1
InChIInChI=1S/C31H23F7O/c1-2-3-17-10-20-8-9-21(12-22(20)11-17)18-4-6-19(7-5-18)23-13-25(32)29(26(33)14-23)31(37,38)39-24-15-27(34)30(36)28(35)16-24/h4-9,12-17H,2-3,10-11H2,1H3
InChIKeyGOANKOVRNVTVEB-UHFFFAOYSA-N
MW544.51 g/mol
LogP9.36
Rot. Bonds7

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

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene (PubChem CID 134437850) has the molecular formula C31H23F7O and a molecular weight of 544.51 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene
PubChem CID134437850
Molecular FormulaC31H23F7O
Molecular Weight544.51 g/mol
Exact Mass544.16
IUPAC Name5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene
SMILESCCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1
InChIInChI=1S/C31H23F7O/c1-2-3-17-10-20-8-9-21(12-22(20)11-17)18-4-6-19(7-5-18)23-13-25(32)29(26(33)14-23)31(37,38)39-24-15-27(34)30(36)28(35)16-24/h4-9,12-17H,2-3,10-11H2,1H3
InChIKeyGOANKOVRNVTVEB-UHFFFAOYSA-N
XLogP9.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 59.36
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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene (CID 134437850) is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene is CCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1.
What is the InChIKey of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene?
The InChIKey is GOANKOVRNVTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F7O/c1-2-3-17-10-20-8-9-21(12-22(20)11-17)18-4-6-19(7-5-18)23-13-25(32)29(26(33)14-23)31(37,38)39-24-15-27(34)30(36)28(35)16-24/h4-9,12-17H,2-3,10-11H2,1H3.
What are the key properties of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene?
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene has a molecular weight of 544.51 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 134437850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).