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

C32H25F7O — CID 134437849

IUPAC2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene
SMILESCCCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1
InChIInChI=1S/C32H25F7O/c1-2-3-4-18-11-21-9-10-22(13-23(21)12-18)19-5-7-20(8-6-19)24-14-26(33)30(27(34)15-24)32(38,39)40-25-16-28(35)31(37)29(36)17-25/h5-10,13-18H,2-4,11-12H2,1H3
InChIKeyHHCAWPYNKXLIRC-UHFFFAOYSA-N
MW558.54 g/mol
LogP9.75
Rot. Bonds8

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

2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene (PubChem CID 134437849) has the molecular formula C32H25F7O and a molecular weight of 558.54 g/mol. Its IUPAC name is 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene
PubChem CID134437849
Molecular FormulaC32H25F7O
Molecular Weight558.54 g/mol
Exact Mass558.18
IUPAC Name2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene
SMILESCCCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1
InChIInChI=1S/C32H25F7O/c1-2-3-4-18-11-21-9-10-22(13-23(21)12-18)19-5-7-20(8-6-19)24-14-26(33)30(27(34)15-24)32(38,39)40-25-16-28(35)31(37)29(36)17-25/h5-10,13-18H,2-4,11-12H2,1H3
InChIKeyHHCAWPYNKXLIRC-UHFFFAOYSA-N
XLogP9.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 59.75
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 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene?
The IUPAC name of 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene (CID 134437849) is 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene is CCCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1.
What is the InChIKey of 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene?
The InChIKey is HHCAWPYNKXLIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F7O/c1-2-3-4-18-11-21-9-10-22(13-23(21)12-18)19-5-7-20(8-6-19)24-14-26(33)30(27(34)15-24)32(38,39)40-25-16-28(35)31(37)29(36)17-25/h5-10,13-18H,2-4,11-12H2,1H3.
What are the key properties of 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene?
2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene has a molecular weight of 558.54 g/mol, XLogP of 9.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 134437849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).