2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol

C36H27ClF3NO2 — CID 15449188

IUPAC2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol
SMILESCOc1ccc(C#CC(O)(c2cc(Cl)ccc2NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C36H27ClF3NO2/c1-43-31-20-17-26(18-21-31)23-24-34(42,36(38,39)40)32-25-30(37)19-22-33(32)41-35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,25,41-42H,1H3
InChIKeyGXWBMYMSZYWBBS-UHFFFAOYSA-N
MW598.06 g/mol
LogP8.55
Rot. Bonds7

About 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol

2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol (PubChem CID 15449188) has the molecular formula C36H27ClF3NO2 and a molecular weight of 598.06 g/mol. Its IUPAC name is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol
PubChem CID15449188
Molecular FormulaC36H27ClF3NO2
Molecular Weight598.06 g/mol
Exact Mass597.17
IUPAC Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol
SMILESCOc1ccc(C#CC(O)(c2cc(Cl)ccc2NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C36H27ClF3NO2/c1-43-31-20-17-26(18-21-31)23-24-34(42,36(38,39)40)32-25-30(37)19-22-33(32)41-35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,25,41-42H,1H3
InChIKeyGXWBMYMSZYWBBS-UHFFFAOYSA-N
XLogP8.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.06
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol with MolForge

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Related Compounds

(2S)-2-(5-Chloro-2-((4-methoxyphenyl)methylamino)phenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 9844407
(R)-5-Chloro-alpha-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-alpha-(trifluoromethyl)benzenemethanol
CID 45108259
Ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
CID 15449182
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol
CID 15449183
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol
CID 15449184
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
CID 15449186
2-[2-(Tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol
CID 139231369
rac 5-Chloro-a-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-a-(trifluoromethyl)benzenemethanol
CID 20685453
2-[5-Chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
CID 70160226
(1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol
CID 71028255
2-[2-(Tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 91390985
1-[5-Chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-2,2,2-trifluoroethanol;ethynylcyclopropane
CID 141854307

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol (CID 15449188) is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol is COc1ccc(C#CC(O)(c2cc(Cl)ccc2NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol?
The InChIKey is GXWBMYMSZYWBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClF3NO2/c1-43-31-20-17-26(18-21-31)23-24-34(42,36(38,39)40)32-25-30(37)19-22-33(32)41-35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,25,41-42H,1H3.
What are the key properties of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol?
2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol has a molecular weight of 598.06 g/mol, XLogP of 8.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol is sourced from PubChem (CID 15449188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).