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

C35H24ClF3N2O3 — CID 15449187

IUPAC2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol
SMILESO=[N+]([O-])c1ccc(C#CC(O)(c2cc(Cl)ccc2NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C35H24ClF3N2O3/c36-29-18-21-32(31(24-29)33(42,35(37,38)39)23-22-25-16-19-30(20-17-25)41(43)44)40-34(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-21,24,40,42H
InChIKeyYOMPMTSFKVGHJT-UHFFFAOYSA-N
MW613.04 g/mol
LogP8.45
Rot. Bonds7

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

2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol (PubChem CID 15449187) has the molecular formula C35H24ClF3N2O3 and a molecular weight of 613.04 g/mol. Its IUPAC name is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol
PubChem CID15449187
Molecular FormulaC35H24ClF3N2O3
Molecular Weight613.04 g/mol
Exact Mass612.14
IUPAC Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol
SMILESO=[N+]([O-])c1ccc(C#CC(O)(c2cc(Cl)ccc2NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C35H24ClF3N2O3/c36-29-18-21-32(31(24-29)33(42,35(37,38)39)23-22-25-16-19-30(20-17-25)41(43)44)40-34(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-21,24,40,42H
InChIKeyYOMPMTSFKVGHJT-UHFFFAOYSA-N
XLogP8.45
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.04
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol (CID 15449187) is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol is O=[N+]([O-])c1ccc(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-nitrophenyl)but-3-yn-2-ol?
The InChIKey is YOMPMTSFKVGHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClF3N2O3/c36-29-18-21-32(31(24-29)33(42,35(37,38)39)23-22-25-16-19-30(20-17-25)41(43)44)40-34(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-21,24,40,42H.
What are the key properties of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol?
2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol has a molecular weight of 613.04 g/mol, XLogP of 8.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol is sourced from PubChem (CID 15449187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).