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

C37H29F3O3 — CID 90050331

IUPACbutan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
SMILESCCC(C)OC(=O)c1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H29F3O3/c1-3-24(2)43-36(42)33-18-16-32(17-19-33)35(41)31-14-12-29(13-15-31)27-6-4-25(5-7-27)26-8-10-28(11-9-26)30-20-22-34(23-21-30)37(38,39)40/h4-24H,3H2,1-2H3
InChIKeyKVJMCIINISMVOB-UHFFFAOYSA-N
MW578.63 g/mol
LogP9.89
Rot. Bonds8

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

butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate (PubChem CID 90050331) has the molecular formula C37H29F3O3 and a molecular weight of 578.63 g/mol. Its IUPAC name is butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate.

Molecular Properties

Compound Namebutan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
PubChem CID90050331
Molecular FormulaC37H29F3O3
Molecular Weight578.63 g/mol
Exact Mass578.21
IUPAC Namebutan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate
SMILESCCC(C)OC(=O)c1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H29F3O3/c1-3-24(2)43-36(42)33-18-16-32(17-19-33)35(41)31-14-12-29(13-15-31)27-6-4-25(5-7-27)26-8-10-28(11-9-26)30-20-22-34(23-21-30)37(38,39)40/h4-24H,3H2,1-2H3
InChIKeyKVJMCIINISMVOB-UHFFFAOYSA-N
XLogP9.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 59.89
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-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate?
The IUPAC name of butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate (CID 90050331) is butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate.
What is the SMILES notation for butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate?
The canonical SMILES for butan-2-yl 4-[4-[4-[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)cc4)cc3)cc2)cc1.
What is the InChIKey of butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate?
The InChIKey is KVJMCIINISMVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3O3/c1-3-24(2)43-36(42)33-18-16-32(17-19-33)35(41)31-14-12-29(13-15-31)27-6-4-25(5-7-27)26-8-10-28(11-9-26)30-20-22-34(23-21-30)37(38,39)40/h4-24H,3H2,1-2H3.
What are the key properties of butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate?
butan-2-yl 4-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate has a molecular weight of 578.63 g/mol, XLogP of 9.89, 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-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzoyl]benzoate is sourced from PubChem (CID 90050331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).