5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene

C29H22F8O — CID 134479594

IUPAC5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene
SMILESCC1Cc2ccc(C3=CC=C(C4=CC(F)=C(C(F)(F)Oc5cc(F)c(F)c(F)c5)C(F)C4)C(F)C3)cc2C1
InChIInChI=1S/C29H22F8O/c1-14-6-15-2-3-16(8-18(15)7-14)17-4-5-21(22(30)9-17)19-10-23(31)27(24(32)11-19)29(36,37)38-20-12-25(33)28(35)26(34)13-20/h2-5,8,10,12-14,22,24H,6-7,9,11H2,1H3
InChIKeyPGIDMQIKHPXOFE-UHFFFAOYSA-N
MW538.48 g/mol
LogP8.45
Rot. Bonds5

About 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene (PubChem CID 134479594) has the molecular formula C29H22F8O and a molecular weight of 538.48 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene
PubChem CID134479594
Molecular FormulaC29H22F8O
Molecular Weight538.48 g/mol
Exact Mass538.15
IUPAC Name5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene
SMILESCC1Cc2ccc(C3=CC=C(C4=CC(F)=C(C(F)(F)Oc5cc(F)c(F)c(F)c5)C(F)C4)C(F)C3)cc2C1
InChIInChI=1S/C29H22F8O/c1-14-6-15-2-3-16(8-18(15)7-14)17-4-5-21(22(30)9-17)19-10-23(31)27(24(32)11-19)29(36,37)38-20-12-25(33)28(35)26(34)13-20/h2-5,8,10,12-14,22,24H,6-7,9,11H2,1H3
InChIKeyPGIDMQIKHPXOFE-UHFFFAOYSA-N
XLogP8.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 58.45
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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Related Compounds

5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene
CID 123207647
5-[4-[(4-chloro-3,5-difluorophenoxy)-difluoromethyl]-3-ethyl-5-fluorophenyl]-2-methyl-2,3-dihydro-1H-indene
CID 123135873
5-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1H-indene
CID 22899633
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene
CID 175685243
CID 59171975
CID 59171975
5-[4-[(4-chloro-3,5-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene
CID 123148079
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene
CID 118687154
4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate
CID 162552445
2-butyl-5-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene
CID 134429338
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene (CID 134479594) is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene is CC1Cc2ccc(C3=CC=C(C4=CC(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-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene?
The InChIKey is PGIDMQIKHPXOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F8O/c1-14-6-15-2-3-16(8-18(15)7-14)17-4-5-21(22(30)9-17)19-10-23(31)27(24(32)11-19)29(36,37)38-20-12-25(33)28(35)26(34)13-20/h2-5,8,10,12-14,22,24H,6-7,9,11H2,1H3.
What are the key properties of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene?
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene has a molecular weight of 538.48 g/mol, XLogP of 8.45, 5 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-difluorocyclohexa-1,3-dien-1-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 134479594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).