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

C31H22F8O — CID 71811618

IUPAC5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-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)c(F)c3)cc2C1
InChIInChI=1S/C31H22F8O/c1-2-3-16-8-17-4-5-18(10-20(17)9-16)19-6-7-23(24(32)11-19)21-12-25(33)29(26(34)13-21)31(38,39)40-22-14-27(35)30(37)28(36)15-22/h4-7,10-16H,2-3,8-9H2,1H3
InChIKeyCYMVOYDXGRPJQY-UHFFFAOYSA-N
MW562.50 g/mol
LogP9.50
Rot. Bonds7

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

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene (PubChem CID 71811618) has the molecular formula C31H22F8O and a molecular weight of 562.50 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene
PubChem CID71811618
Molecular FormulaC31H22F8O
Molecular Weight562.50 g/mol
Exact Mass562.15
IUPAC Name5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-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)c(F)c3)cc2C1
InChIInChI=1S/C31H22F8O/c1-2-3-16-8-17-4-5-18(10-20(17)9-16)19-6-7-23(24(32)11-19)21-12-25(33)29(26(34)13-21)31(38,39)40-22-14-27(35)30(37)28(36)15-22/h4-7,10-16H,2-3,8-9H2,1H3
InChIKeyCYMVOYDXGRPJQY-UHFFFAOYSA-N
XLogP9.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 59.50
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]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene (CID 71811618) is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-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]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-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)c(F)c3)cc2C1.
What is the InChIKey of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene?
The InChIKey is CYMVOYDXGRPJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F8O/c1-2-3-16-8-17-4-5-18(10-20(17)9-16)19-6-7-23(24(32)11-19)21-12-25(33)29(26(34)13-21)31(38,39)40-22-14-27(35)30(37)28(36)15-22/h4-7,10-16H,2-3,8-9H2,1H3.
What are the key properties of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene?
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene has a molecular weight of 562.50 g/mol, XLogP of 9.50, 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]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 71811618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).