4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole

C50H36F6N4O4 — CID 145233758

IUPAC4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESC=Cc1[nH]cc(Cc2nc(-c3ccc(OC)cc3)c(-c3ccc(O)cc3)o2)c1C=C.FC(F)(F)c1cccc(-c2nc(-c3c[nH]c4ccccc34)oc2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H14F6N2O.C25H22N2O3/c26-24(27,28)16-7-3-5-14(11-16)21-22(15-6-4-8-17(12-15)25(29,30)31)34-23(33-21)19-13-32-20-10-2-1-9-18(19)20;1-4-21-18(15-26-22(21)5-2)14-23-27-24(16-8-12-20(29-3)13-9-16)25(30-23)17-6-10-19(28)11-7-17/h1-13,32H;4-13,15,26,28H,1-2,14H2,3H3
InChIKeyPXRLFSCWWFZZMA-UHFFFAOYSA-N
MW870.85 g/mol
LogP14.12
Rot. Bonds10

About 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole

4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 145233758) has the molecular formula C50H36F6N4O4 and a molecular weight of 870.85 g/mol. Its IUPAC name is 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID145233758
Molecular FormulaC50H36F6N4O4
Molecular Weight870.85 g/mol
Exact Mass870.26
IUPAC Name4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESC=Cc1[nH]cc(Cc2nc(-c3ccc(OC)cc3)c(-c3ccc(O)cc3)o2)c1C=C.FC(F)(F)c1cccc(-c2nc(-c3c[nH]c4ccccc34)oc2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H14F6N2O.C25H22N2O3/c26-24(27,28)16-7-3-5-14(11-16)21-22(15-6-4-8-17(12-15)25(29,30)31)34-23(33-21)19-13-32-20-10-2-1-9-18(19)20;1-4-21-18(15-26-22(21)5-2)14-23-27-24(16-8-12-20(29-3)13-9-16)25(30-23)17-6-10-19(28)11-7-17/h1-13,32H;4-13,15,26,28H,1-2,14H2,3H3
InChIKeyPXRLFSCWWFZZMA-UHFFFAOYSA-N
XLogP14.12
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.85
LogP ≤ 514.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1H-indol-3-yl)-1,3-oxazol-2-yl]phenol
CID 135883358
benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 137252339
(10S,13R,21S)-10-propan-2-yl-13-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)-2-oxo-3-phenylbutyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
CID 59163020
(10S,13R,21S)-10-propan-2-yl-13-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)-2-oxo-3-phenylbutyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
CID 59163043
CID 68181372
CID 68181372
(2R)-3,3,3-trifluoro-2-(hydroxymethyl)-N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-phenylpropanamide
CID 68183846
(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-N-[(10S,13S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-phenylpropanamide
CID 70950913
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[2-[4-[2-(4-fluorophenyl)-7-[[[2-(4-fluorophenyl)-8-[2-(methylamino)-2-oxoacetyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carbonyl]amino]methyl]-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]ethyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
CID 123189494
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
CID 123503448
2-(1H-indol-3-ylmethyl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 126494888
4-[3-chloro-5-[2-fluoro-5-[4-(4-fluorophenyl)-2-[3-(1H-indol-3-yl)propyl]-1,3-oxazol-5-yl]phenyl]phenyl]-5-[3-chloro-5-[3-[2-[3-(1H-indol-3-yl)propyl]-5-(3-methoxyphenyl)-1,3-oxazol-4-yl]-5-methoxyphenyl]phenyl]-2-[3-(1H-indol-3-yl)propyl]-1,3-oxazole
CID 126495200
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole (CID 145233758) is 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole is C=Cc1[nH]cc(Cc2nc(-c3ccc(OC)cc3)c(-c3ccc(O)cc3)o2)c1C=C.FC(F)(F)c1cccc(-c2nc(-c3c[nH]c4ccccc34)oc2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is PXRLFSCWWFZZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F6N2O.C25H22N2O3/c26-24(27,28)16-7-3-5-14(11-16)21-22(15-6-4-8-17(12-15)25(29,30)31)34-23(33-21)19-13-32-20-10-2-1-9-18(19)20;1-4-21-18(15-26-22(21)5-2)14-23-27-24(16-8-12-20(29-3)13-9-16)25(30-23)17-6-10-19(28)11-7-17/h1-13,32H;4-13,15,26,28H,1-2,14H2,3H3.
What are the key properties of 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole?
4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 870.85 g/mol, XLogP of 14.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4,5-bis(ethenyl)-1H-pyrrol-3-yl]methyl]-4-(4-methoxyphenyl)-1,3-oxazol-5-yl]phenol;2-(1H-indol-3-yl)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 145233758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).