(3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone

C29H16F8O3 — CID 126634452

IUPAC(3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone
SMILESCCc1c(C)c(F)c(F)c(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)cc2)c1F
InChIInChI=1S/C29H16F8O3/c1-3-17-12(2)20(30)22(32)18(21(17)31)28(38)13-4-8-15(9-5-13)40-16-10-6-14(7-11-16)29(39)19-23(33)25(35)27(37)26(36)24(19)34/h4-11H,3H2,1-2H3
InChIKeyGNPBVZJMKOBMHU-UHFFFAOYSA-N
MW564.43 g/mol
LogP7.92
Rot. Bonds7

About (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone

(3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone (PubChem CID 126634452) has the molecular formula C29H16F8O3 and a molecular weight of 564.43 g/mol. Its IUPAC name is (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name(3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone
PubChem CID126634452
Molecular FormulaC29H16F8O3
Molecular Weight564.43 g/mol
Exact Mass564.10
IUPAC Name(3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone
SMILESCCc1c(C)c(F)c(F)c(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)cc2)c1F
InChIInChI=1S/C29H16F8O3/c1-3-17-12(2)20(30)22(32)18(21(17)31)28(38)13-4-8-15(9-5-13)40-16-10-6-14(7-11-16)29(39)19-23(33)25(35)27(37)26(36)24(19)34/h4-11H,3H2,1-2H3
InChIKeyGNPBVZJMKOBMHU-UHFFFAOYSA-N
XLogP7.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenoxy)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone;vanadium
CID 157190670
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
(4-methoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]methanone
CID 58690167
bis[4-[4-(3,5-dimethylphenoxy)phenoxy]phenyl]methanone
CID 118474101
(4-methylphenyl)-[4-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenoxy]phenyl]methanone
CID 58983765
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 144950312
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
[4-[[3,5-bis[(4-benzoylphenoxy)methyl]-2,4,6-trimethylphenyl]methoxy]phenyl]-phenylmethanone
CID 101243710

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone?
The IUPAC name of (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone (CID 126634452) is (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone.
What is the SMILES notation for (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone?
The canonical SMILES for (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone is CCc1c(C)c(F)c(F)c(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)cc2)c1F.
What is the InChIKey of (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone?
The InChIKey is GNPBVZJMKOBMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F8O3/c1-3-17-12(2)20(30)22(32)18(21(17)31)28(38)13-4-8-15(9-5-13)40-16-10-6-14(7-11-16)29(39)19-23(33)25(35)27(37)26(36)24(19)34/h4-11H,3H2,1-2H3.
What are the key properties of (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone?
(3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone has a molecular weight of 564.43 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2,5,6-trifluoro-4-methylphenyl)-[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 126634452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).