(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C26H23FO2 — CID 68968745

IUPAC(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC[C@]12C/C(=C\c3ccc(C#Cc4cccc(F)c4)cc3)C(=O)C=C1CCC[C@@H]2O
InChIInChI=1S/C26H23FO2/c1-26-17-21(24(28)16-22(26)5-3-7-25(26)29)14-20-12-9-18(10-13-20)8-11-19-4-2-6-23(27)15-19/h2,4,6,9-10,12-16,25,29H,3,5,7,17H2,1H3/b21-14+/t25-,26-/m0/s1
InChIKeyFUPUBGKJZBDABJ-WWNTWXPRSA-N
MW386.47 g/mol
LogP5.06
Rot. Bonds1

About (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68968745) has the molecular formula C26H23FO2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68968745
Molecular FormulaC26H23FO2
Molecular Weight386.47 g/mol
Exact Mass386.17
IUPAC Name(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC[C@]12C/C(=C\c3ccc(C#Cc4cccc(F)c4)cc3)C(=O)C=C1CCC[C@@H]2O
InChIInChI=1S/C26H23FO2/c1-26-17-21(24(28)16-22(26)5-3-7-25(26)29)14-20-12-9-18(10-13-20)8-11-19-4-2-6-23(27)15-19/h2,4,6,9-10,12-16,25,29H,3,5,7,17H2,1H3/b21-14+/t25-,26-/m0/s1
InChIKeyFUPUBGKJZBDABJ-WWNTWXPRSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68968745) is (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C[C@]12C/C(=C\c3ccc(C#Cc4cccc(F)c4)cc3)C(=O)C=C1CCC[C@@H]2O.
What is the InChIKey of (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is FUPUBGKJZBDABJ-WWNTWXPRSA-N. The full InChI is InChI=1S/C26H23FO2/c1-26-17-21(24(28)16-22(26)5-3-7-25(26)29)14-20-12-9-18(10-13-20)8-11-19-4-2-6-23(27)15-19/h2,4,6,9-10,12-16,25,29H,3,5,7,17H2,1H3/b21-14+/t25-,26-/m0/s1.
What are the key properties of (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 386.47 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68968745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).