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

C38H31F3O3 — CID 90050324

IUPACbutan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
SMILESCCC(C)OC(=O)c1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)c(C)c4)cc3)cc2)cc1
InChIInChI=1S/C38H31F3O3/c1-4-25(3)44-37(43)32-15-13-31(14-16-32)36(42)30-11-9-27(10-12-30)26-5-7-28(8-6-26)33-19-22-35(24(2)23-33)29-17-20-34(21-18-29)38(39,40)41/h5-23,25H,4H2,1-3H3
InChIKeyKQCOOBHIKGQRNJ-UHFFFAOYSA-N
MW592.66 g/mol
LogP10.20
Rot. Bonds8

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

butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate (PubChem CID 90050324) has the molecular formula C38H31F3O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate.

Molecular Properties

Compound Namebutan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
PubChem CID90050324
Molecular FormulaC38H31F3O3
Molecular Weight592.66 g/mol
Exact Mass592.22
IUPAC Namebutan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
SMILESCCC(C)OC(=O)c1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)c(C)c4)cc3)cc2)cc1
InChIInChI=1S/C38H31F3O3/c1-4-25(3)44-37(43)32-15-13-31(14-16-32)36(42)30-11-9-27(10-12-30)26-5-7-28(8-6-26)33-19-22-35(24(2)23-33)29-17-20-34(21-18-29)38(39,40)41/h5-23,25H,4H2,1-3H3
InChIKeyKQCOOBHIKGQRNJ-UHFFFAOYSA-N
XLogP10.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate?
The IUPAC name of butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate (CID 90050324) is butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate.
What is the SMILES notation for butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate?
The canonical SMILES for butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate is CCC(C)OC(=O)c1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)c(C)c4)cc3)cc2)cc1.
What is the InChIKey of butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate?
The InChIKey is KQCOOBHIKGQRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3O3/c1-4-25(3)44-37(43)32-15-13-31(14-16-32)36(42)30-11-9-27(10-12-30)26-5-7-28(8-6-26)33-19-22-35(24(2)23-33)29-17-20-34(21-18-29)38(39,40)41/h5-23,25H,4H2,1-3H3.
What are the key properties of butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate?
butan-2-yl 4-[4-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate has a molecular weight of 592.66 g/mol, XLogP of 10.20, 8 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-[4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate is sourced from PubChem (CID 90050324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).