1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate

C24H17F5O4 — CID 54152278

IUPAC1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C(=O)OC(C)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C24H17F5O4/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)22(30)33-21-12-19(25)18(11-20(21)26)23(31)32-14(2)24(27,28)29/h3-12,14H,1-2H3
InChIKeyOIOKESCNAGTFJP-UHFFFAOYSA-N
MW464.39 g/mol
LogP6.27
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate

1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate (PubChem CID 54152278) has the molecular formula C24H17F5O4 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
PubChem CID54152278
Molecular FormulaC24H17F5O4
Molecular Weight464.39 g/mol
Exact Mass464.10
IUPAC Name1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C(=O)OC(C)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C24H17F5O4/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)22(30)33-21-12-19(25)18(11-20(21)26)23(31)32-14(2)24(27,28)29/h3-12,14H,1-2H3
InChIKeyOIOKESCNAGTFJP-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
CID 170081064
propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54299052
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 59036588
[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate
CID 20663280
bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate
CID 90964209
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
[2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate
CID 2470959
(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
CID 171426443
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate
CID 162555892

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate (CID 54152278) is 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate is Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C(=O)OC(C)C(F)(F)F)cc3F)cc2)cc1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The InChIKey is OIOKESCNAGTFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5O4/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)22(30)33-21-12-19(25)18(11-20(21)26)23(31)32-14(2)24(27,28)29/h3-12,14H,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate has a molecular weight of 464.39 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 54152278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).