(1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol

C27H24O2 — CID 2716465

IUPAC(1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol
SMILESCc1cc(C)c([C@@H](O)C(O)(C#Cc2ccccc2)C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C27H24O2/c1-20-18-21(2)25(22(3)19-20)26(28)27(29,16-14-23-10-6-4-7-11-23)17-15-24-12-8-5-9-13-24/h4-13,18-19,26,28-29H,1-3H3/t26-/m1/s1
InChIKeyFSTLQOZBIPADHC-AREMUKBSSA-N
MW380.49 g/mol
LogP4.48
Rot. Bonds2

About (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol

(1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol (PubChem CID 2716465) has the molecular formula C27H24O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol.

Molecular Properties

Compound Name(1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol
PubChem CID2716465
Molecular FormulaC27H24O2
Molecular Weight380.49 g/mol
Exact Mass380.18
IUPAC Name(1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol
SMILESCc1cc(C)c([C@@H](O)C(O)(C#Cc2ccccc2)C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C27H24O2/c1-20-18-21(2)25(22(3)19-20)26(28)27(29,16-14-23-10-6-4-7-11-23)17-15-24-12-8-5-9-13-24/h4-13,18-19,26,28-29H,1-3H3/t26-/m1/s1
InChIKeyFSTLQOZBIPADHC-AREMUKBSSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene
CID 53349239
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385
N,2,4,6-tetramethyl-N-(2-phenylethynyl)aniline
CID 177415515
(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol
CID 101126743
(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
CID 12036892
(2S,3R)-3-hydroxy-3-phenyl-2-(2,4,6-trimethylphenyl)propanenitrile
CID 102509544
3-ethyl-4-methyl-1-phenylpent-1-yn-3-ol
CID 13399450
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
1-(3,5-dimethyl-2-phenylphenyl)sulfanyl-3,5-dimethyl-2-phenylbenzene
CID 141085146
(2R)-2-(2-bromophenyl)-4-phenylbut-3-yn-2-ol
CID 11289604
4-fluoro-1,3-diphenylpent-1-yn-3-ol
CID 132850440

Frequently Asked Questions

What is the IUPAC name of (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol?
The IUPAC name of (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol (CID 2716465) is (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol.
What is the SMILES notation for (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol?
The canonical SMILES for (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol is Cc1cc(C)c([C@@H](O)C(O)(C#Cc2ccccc2)C#Cc2ccccc2)c(C)c1.
What is the InChIKey of (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol?
The InChIKey is FSTLQOZBIPADHC-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24O2/c1-20-18-21(2)25(22(3)19-20)26(28)27(29,16-14-23-10-6-4-7-11-23)17-15-24-12-8-5-9-13-24/h4-13,18-19,26,28-29H,1-3H3/t26-/m1/s1.
What are the key properties of (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol?
(1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol has a molecular weight of 380.49 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol is sourced from PubChem (CID 2716465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).