4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione

C28H20F6O4 — CID 141087112

IUPAC4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione
SMILESCCc1ccc(-c2ccc(CC(=O)C(=O)C(F)(F)F)cc2)c(-c2ccc(CC(=O)C(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C28H20F6O4/c1-2-16-7-12-21(19-8-3-17(4-9-19)14-23(35)25(37)27(29,30)31)22(13-16)20-10-5-18(6-11-20)15-24(36)26(38)28(32,33)34/h3-13H,2,14-15H2,1H3
InChIKeyJVBURAZPIAQQBS-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.07
Rot. Bonds9

About 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione

4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione (PubChem CID 141087112) has the molecular formula C28H20F6O4 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione.

Molecular Properties

Compound Name4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione
PubChem CID141087112
Molecular FormulaC28H20F6O4
Molecular Weight534.45 g/mol
Exact Mass534.13
IUPAC Name4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione
SMILESCCc1ccc(-c2ccc(CC(=O)C(=O)C(F)(F)F)cc2)c(-c2ccc(CC(=O)C(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C28H20F6O4/c1-2-16-7-12-21(19-8-3-17(4-9-19)14-23(35)25(37)27(29,30)31)22(13-16)20-10-5-18(6-11-20)15-24(36)26(38)28(32,33)34/h3-13H,2,14-15H2,1H3
InChIKeyJVBURAZPIAQQBS-UHFFFAOYSA-N
XLogP6.07
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione
CID 141087123
2,4-diethyl-1-(4-ethylphenyl)benzene
CID 102240206
4-[4-ethyl-2-(trifluoromethyl)phenyl]benzamide
CID 89450250
2-ethyl-1,4-bis(4-ethylphenyl)benzene
CID 157074789
1-[4-(2,3,4-trifluorophenyl)phenyl]propan-2-one
CID 82540903
N-[4-(4-ethyl-2-phenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 146665820
1-(4-ethylphenyl)butane-2,3-dione
CID 83697691
4,5-diethyl-2-(4-ethylphenyl)phenol
CID 101302408
5-ethyl-2-(4-hydroxyphenyl)phenol
CID 101302542
4-ethyl-1-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 129263989
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 70207197

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione?
The IUPAC name of 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione (CID 141087112) is 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione.
What is the SMILES notation for 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione?
The canonical SMILES for 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione is CCc1ccc(-c2ccc(CC(=O)C(=O)C(F)(F)F)cc2)c(-c2ccc(CC(=O)C(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione?
The InChIKey is JVBURAZPIAQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6O4/c1-2-16-7-12-21(19-8-3-17(4-9-19)14-23(35)25(37)27(29,30)31)22(13-16)20-10-5-18(6-11-20)15-24(36)26(38)28(32,33)34/h3-13H,2,14-15H2,1H3.
What are the key properties of 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione?
4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione has a molecular weight of 534.45 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione is sourced from PubChem (CID 141087112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).