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

C30H21F7O — CID 134437852

IUPAC5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene
SMILESCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1
InChIInChI=1S/C30H21F7O/c1-2-16-9-19-7-8-20(11-21(19)10-16)17-3-5-18(6-4-17)22-12-24(31)28(25(32)13-22)30(36,37)38-23-14-26(33)29(35)27(34)15-23/h3-8,11-16H,2,9-10H2,1H3
InChIKeyZNQUHMCSODLSCK-UHFFFAOYSA-N
MW530.48 g/mol
LogP8.97
Rot. Bonds6

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

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene (PubChem CID 134437852) has the molecular formula C30H21F7O and a molecular weight of 530.48 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene
PubChem CID134437852
Molecular FormulaC30H21F7O
Molecular Weight530.48 g/mol
Exact Mass530.15
IUPAC Name5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene
SMILESCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1
InChIInChI=1S/C30H21F7O/c1-2-16-9-19-7-8-20(11-21(19)10-16)17-3-5-18(6-4-17)22-12-24(31)28(25(32)13-22)30(36,37)38-23-14-26(33)29(35)27(34)15-23/h3-8,11-16H,2,9-10H2,1H3
InChIKeyZNQUHMCSODLSCK-UHFFFAOYSA-N
XLogP8.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 58.97
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-ethyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene (CID 134437852) is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-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-ethyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene is CCC1Cc2ccc(-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-ethyl-2,3-dihydro-1H-indene?
The InChIKey is ZNQUHMCSODLSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F7O/c1-2-16-9-19-7-8-20(11-21(19)10-16)17-3-5-18(6-4-17)22-12-24(31)28(25(32)13-22)30(36,37)38-23-14-26(33)29(35)27(34)15-23/h3-8,11-16H,2,9-10H2,1H3.
What are the key properties of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene?
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene has a molecular weight of 530.48 g/mol, XLogP of 8.97, 6 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-ethyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 134437852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).