ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate

C28H25F3N2O3 — CID 59251541

IUPACethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3ccccc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H25F3N2O3/c1-4-36-26(34)20-11-9-18(10-12-20)19-13-15-21(16-14-19)33-17-24(27(2,3)35)32-25(33)22-7-5-6-8-23(22)28(29,30)31/h5-17,35H,4H2,1-3H3
InChIKeyIVVOVUMILYIWQF-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.63
Rot. Bonds6

About ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate

ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate (PubChem CID 59251541) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate
PubChem CID59251541
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Nameethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3ccccc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H25F3N2O3/c1-4-36-26(34)20-11-9-18(10-12-20)19-13-15-21(16-14-19)33-17-24(27(2,3)35)32-25(33)22-7-5-6-8-23(22)28(29,30)31/h5-17,35H,4H2,1-3H3
InChIKeyIVVOVUMILYIWQF-UHFFFAOYSA-N
XLogP6.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate (CID 59251541) is ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3ccccc3C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate?
The InChIKey is IVVOVUMILYIWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-4-36-26(34)20-11-9-18(10-12-20)19-13-15-21(16-14-19)33-17-24(27(2,3)35)32-25(33)22-7-5-6-8-23(22)28(29,30)31/h5-17,35H,4H2,1-3H3.
What are the key properties of ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate?
ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate has a molecular weight of 494.51 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]benzoate is sourced from PubChem (CID 59251541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).