5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate

C23H25F3O4 — CID 145345591

IUPAC5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(C)CCC(C)OC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H25F3O4/c1-14-11-15(2)13-19(12-14)22(28)30-17(4)6-5-16(3)29-21(27)18-7-9-20(10-8-18)23(24,25)26/h7-13,16-17H,5-6H2,1-4H3
InChIKeyWUXKCPIMLOZHJM-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.89
Rot. Bonds7

About 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate

5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate (PubChem CID 145345591) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate
PubChem CID145345591
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(C)CCC(C)OC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H25F3O4/c1-14-11-15(2)13-19(12-14)22(28)30-17(4)6-5-16(3)29-21(27)18-7-9-20(10-8-18)23(24,25)26/h7-13,16-17H,5-6H2,1-4H3
InChIKeyWUXKCPIMLOZHJM-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6,9-trimethyldecan-2-yl 4-methylbenzoate
CID 144725619
[3-methyl-5-[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 90132438
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
2-amino-5-(4-methylbenzoyl)oxyhexanoic acid
CID 178040029
3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
CID 68780692
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859898
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate?
The IUPAC name of 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate (CID 145345591) is 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate.
What is the SMILES notation for 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate?
The canonical SMILES for 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC(C)CCC(C)OC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate?
The InChIKey is WUXKCPIMLOZHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O4/c1-14-11-15(2)13-19(12-14)22(28)30-17(4)6-5-16(3)29-21(27)18-7-9-20(10-8-18)23(24,25)26/h7-13,16-17H,5-6H2,1-4H3.
What are the key properties of 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate?
5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate has a molecular weight of 422.44 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate is sourced from PubChem (CID 145345591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).