1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one

C25H19F7O — CID 159493269

IUPAC1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1ccc(-c2ccc(C)c(CC(=O)Cc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c(C)c1
InChIInChI=1S/C25H19F7O/c1-12-4-7-18(14(3)8-12)15-6-5-13(2)16(9-15)10-17(33)11-19-21(26)23(28)20(25(30,31)32)24(29)22(19)27/h4-9H,10-11H2,1-3H3
InChIKeyFLMAVGURYJNUFC-UHFFFAOYSA-N
MW468.41 g/mol
LogP7.21
Rot. Bonds5

About 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one

1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 159493269) has the molecular formula C25H19F7O and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID159493269
Molecular FormulaC25H19F7O
Molecular Weight468.41 g/mol
Exact Mass468.13
IUPAC Name1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1ccc(-c2ccc(C)c(CC(=O)Cc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c(C)c1
InChIInChI=1S/C25H19F7O/c1-12-4-7-18(14(3)8-12)15-6-5-13(2)16(9-15)10-17(33)11-19-21(26)23(28)20(25(30,31)32)24(29)22(19)27/h4-9H,10-11H2,1-3H3
InChIKeyFLMAVGURYJNUFC-UHFFFAOYSA-N
XLogP7.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 70380
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13-Methyl-4,4-bisnor-8,11,13-podocarpatrien-3-one
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2',4',6'-Trimethylchalcone
CID 5355477
(2E)-3-mesityl-1-phenylprop-2-en-1-one
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(4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 21632828
Methanone, bis(3,4-dimethylphenyl)-
CID 78393
Benzophenone, 2-methyl-4'-phenyl-
CID 55326
2',4'-Dimethylchalcone
CID 5708421
9-Anthryl trifluoromethyl ketone
CID 104525
AC1N5Htu
CID 4195306

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one (CID 159493269) is 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one is Cc1ccc(-c2ccc(C)c(CC(=O)Cc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c(C)c1.
What is the InChIKey of 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is FLMAVGURYJNUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F7O/c1-12-4-7-18(14(3)8-12)15-6-5-13(2)16(9-15)10-17(33)11-19-21(26)23(28)20(25(30,31)32)24(29)22(19)27/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 468.41 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dimethylphenyl)-2-methylphenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 159493269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).