butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate

C32H27F3O3 — CID 90050204

IUPACbutan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate
SMILESCCC(C)OC(=O)c1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)c(C)c3)cc2)cc1
InChIInChI=1S/C32H27F3O3/c1-4-21(3)38-31(37)26-11-9-25(10-12-26)30(36)24-7-5-22(6-8-24)27-15-18-29(20(2)19-27)23-13-16-28(17-14-23)32(33,34)35/h5-19,21H,4H2,1-3H3
InChIKeyMKMLFFXJBKHTFZ-UHFFFAOYSA-N
MW516.56 g/mol
LogP8.53
Rot. Bonds7

About butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate

butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate (PubChem CID 90050204) has the molecular formula C32H27F3O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate.

Molecular Properties

Compound Namebutan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate
PubChem CID90050204
Molecular FormulaC32H27F3O3
Molecular Weight516.56 g/mol
Exact Mass516.19
IUPAC Namebutan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate
SMILESCCC(C)OC(=O)c1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)c(C)c3)cc2)cc1
InChIInChI=1S/C32H27F3O3/c1-4-21(3)38-31(37)26-11-9-25(10-12-26)30(36)24-7-5-22(6-8-24)27-15-18-29(20(2)19-27)23-13-16-28(17-14-23)32(33,34)35/h5-19,21H,4H2,1-3H3
InChIKeyMKMLFFXJBKHTFZ-UHFFFAOYSA-N
XLogP8.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate?
The IUPAC name of butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate (CID 90050204) is butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate.
What is the SMILES notation for butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate?
The canonical SMILES for butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate is CCC(C)OC(=O)c1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)c(C)c3)cc2)cc1.
What is the InChIKey of butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate?
The InChIKey is MKMLFFXJBKHTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3O3/c1-4-21(3)38-31(37)26-11-9-25(10-12-26)30(36)24-7-5-22(6-8-24)27-15-18-29(20(2)19-27)23-13-16-28(17-14-23)32(33,34)35/h5-19,21H,4H2,1-3H3.
What are the key properties of butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate?
butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate has a molecular weight of 516.56 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzoyl]benzoate is sourced from PubChem (CID 90050204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).