(5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one

C26H19FO2 — CID 46904809

IUPAC(5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C#Cc2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C26H19FO2/c27-23-12-10-21(11-13-23)22-16-20(17-24(28)18-22)7-6-19-8-14-26(15-9-19)29-25-4-2-1-3-5-25/h1-5,8-15,17,22H,16,18H2/t22-/m1/s1
InChIKeyCHMOWTQYTCRQPK-JOCHJYFZSA-N
MW382.43 g/mol
LogP6.04
Rot. Bonds3

About (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one

(5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one (PubChem CID 46904809) has the molecular formula C26H19FO2 and a molecular weight of 382.43 g/mol. Its IUPAC name is (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one
PubChem CID46904809
Molecular FormulaC26H19FO2
Molecular Weight382.43 g/mol
Exact Mass382.14
IUPAC Name(5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C#Cc2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C26H19FO2/c27-23-12-10-21(11-13-23)22-16-20(17-24(28)18-22)7-6-19-8-14-26(15-9-19)29-25-4-2-1-3-5-25/h1-5,8-15,17,22H,16,18H2/t22-/m1/s1
InChIKeyCHMOWTQYTCRQPK-JOCHJYFZSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one (CID 46904809) is (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one is O=C1C=C(C#Cc2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one?
The InChIKey is CHMOWTQYTCRQPK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H19FO2/c27-23-12-10-21(11-13-23)22-16-20(17-24(28)18-22)7-6-19-8-14-26(15-9-19)29-25-4-2-1-3-5-25/h1-5,8-15,17,22H,16,18H2/t22-/m1/s1.
What are the key properties of (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one?
(5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one has a molecular weight of 382.43 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-fluorophenyl)-3-[2-(4-phenoxyphenyl)ethynyl]cyclohex-2-en-1-one is sourced from PubChem (CID 46904809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).