4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol

C49H30F6N4O4 — CID 126495265

IUPAC4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol
SMILESOc1ccc(-c2oc(Cc3c[nH]c4ccccc34)nc2-c2ccc(O)c(-c3cc(-c4oc(-c5c[nH]c6ccccc56)nc4-c4cccc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C49H30F6N4O4/c50-48(51,52)32-7-5-6-27(19-32)44-46(63-47(59-44)38-25-57-40-11-4-2-9-36(38)40)30-18-29(20-33(21-30)49(53,54)55)37-22-28(14-17-41(37)61)43-45(26-12-15-34(60)16-13-26)62-42(58-43)23-31-24-56-39-10-3-1-8-35(31)39/h1-22,24-25,56-57,60-61H,23H2
InChIKeyGTPWKJKCWVLSHZ-UHFFFAOYSA-N
MW852.79 g/mol
LogP13.67
Rot. Bonds8

About 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol

4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 126495265) has the molecular formula C49H30F6N4O4 and a molecular weight of 852.79 g/mol. Its IUPAC name is 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol
PubChem CID126495265
Molecular FormulaC49H30F6N4O4
Molecular Weight852.79 g/mol
Exact Mass852.22
IUPAC Name4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol
SMILESOc1ccc(-c2oc(Cc3c[nH]c4ccccc34)nc2-c2ccc(O)c(-c3cc(-c4oc(-c5c[nH]c6ccccc56)nc4-c4cccc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C49H30F6N4O4/c50-48(51,52)32-7-5-6-27(19-32)44-46(63-47(59-44)38-25-57-40-11-4-2-9-36(38)40)30-18-29(20-33(21-30)49(53,54)55)37-22-28(14-17-41(37)61)43-45(26-12-15-34(60)16-13-26)62-42(58-43)23-31-24-56-39-10-3-1-8-35(31)39/h1-22,24-25,56-57,60-61H,23H2
InChIKeyGTPWKJKCWVLSHZ-UHFFFAOYSA-N
XLogP13.67
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.79
LogP ≤ 513.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol (CID 126495265) is 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol is Oc1ccc(-c2oc(Cc3c[nH]c4ccccc34)nc2-c2ccc(O)c(-c3cc(-c4oc(-c5c[nH]c6ccccc56)nc4-c4cccc(C(F)(F)F)c4)cc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol?
The InChIKey is GTPWKJKCWVLSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30F6N4O4/c50-48(51,52)32-7-5-6-27(19-32)44-46(63-47(59-44)38-25-57-40-11-4-2-9-36(38)40)30-18-29(20-33(21-30)49(53,54)55)37-22-28(14-17-41(37)61)43-45(26-12-15-34(60)16-13-26)62-42(58-43)23-31-24-56-39-10-3-1-8-35(31)39/h1-22,24-25,56-57,60-61H,23H2.
What are the key properties of 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol?
4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 852.79 g/mol, XLogP of 13.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]-2-[3-[2-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 126495265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).