(1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol

C23H11F5O — CID 101408023

IUPAC(1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol
SMILESO[C@@H](C#Cc1c2ccccc2cc2ccccc12)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H11F5O/c24-19-18(20(25)22(27)23(28)21(19)26)17(29)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,17,29H/t17-/m0/s1
InChIKeyYCOTWZFTDXAPLX-KRWDZBQOSA-N
MW398.33 g/mol
LogP5.77
Rot. Bonds1

About (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol

(1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol (PubChem CID 101408023) has the molecular formula C23H11F5O and a molecular weight of 398.33 g/mol. Its IUPAC name is (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol
PubChem CID101408023
Molecular FormulaC23H11F5O
Molecular Weight398.33 g/mol
Exact Mass398.07
IUPAC Name(1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol
SMILESO[C@@H](C#Cc1c2ccccc2cc2ccccc12)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H11F5O/c24-19-18(20(25)22(27)23(28)21(19)26)17(29)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,17,29H/t17-/m0/s1
InChIKeyYCOTWZFTDXAPLX-KRWDZBQOSA-N
XLogP5.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol?
The IUPAC name of (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol (CID 101408023) is (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol is O[C@@H](C#Cc1c2ccccc2cc2ccccc12)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol?
The InChIKey is YCOTWZFTDXAPLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H11F5O/c24-19-18(20(25)22(27)23(28)21(19)26)17(29)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,17,29H/t17-/m0/s1.
What are the key properties of (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol?
(1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol has a molecular weight of 398.33 g/mol, XLogP of 5.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-anthracen-9-yl-1-(2,3,4,5,6-pentafluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 101408023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).