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

C21H17FO2 — CID 46904805

IUPAC(5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one
SMILESCOc1ccccc1C#CC1=CC(=O)C[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H17FO2/c1-24-21-5-3-2-4-17(21)7-6-15-12-18(14-20(23)13-15)16-8-10-19(22)11-9-16/h2-5,8-11,13,18H,12,14H2,1H3/t18-/m1/s1
InChIKeySFQVVOCQVPATRD-GOSISDBHSA-N
MW320.36 g/mol
LogP4.26
Rot. Bonds2

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

(5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one (PubChem CID 46904805) has the molecular formula C21H17FO2 and a molecular weight of 320.36 g/mol. Its IUPAC name is (5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one
PubChem CID46904805
Molecular FormulaC21H17FO2
Molecular Weight320.36 g/mol
Exact Mass320.12
IUPAC Name(5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one
SMILESCOc1ccccc1C#CC1=CC(=O)C[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H17FO2/c1-24-21-5-3-2-4-17(21)7-6-15-12-18(14-20(23)13-15)16-8-10-19(22)11-9-16/h2-5,8-11,13,18H,12,14H2,1H3/t18-/m1/s1
InChIKeySFQVVOCQVPATRD-GOSISDBHSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 54.26
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-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one (CID 46904805) is (5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one is COc1ccccc1C#CC1=CC(=O)C[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one?
The InChIKey is SFQVVOCQVPATRD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17FO2/c1-24-21-5-3-2-4-17(21)7-6-15-12-18(14-20(23)13-15)16-8-10-19(22)11-9-16/h2-5,8-11,13,18H,12,14H2,1H3/t18-/m1/s1.
What are the key properties of (5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one?
(5R)-5-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one has a molecular weight of 320.36 g/mol, XLogP of 4.26, 2 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-(2-methoxyphenyl)ethynyl]cyclohex-2-en-1-one is sourced from PubChem (CID 46904805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).