(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C27H25FO2 — CID 11704032

IUPAC(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2ccc(C#Cc3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C27H25FO2/c1-18-24-7-4-8-25(29)27(24,2)17-22(26(18)30)15-21-13-10-19(11-14-21)9-12-20-5-3-6-23(28)16-20/h3,5-6,10-11,13-16,25,29H,4,7-8,17H2,1-2H3/b22-15+/t25-,27-/m0/s1
InChIKeyINJUBXLSLPEATI-BWNWMTIKSA-N
MW400.49 g/mol
LogP5.45
Rot. Bonds1

About (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 11704032) has the molecular formula C27H25FO2 and a molecular weight of 400.49 g/mol. Its IUPAC name is (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-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-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID11704032
Molecular FormulaC27H25FO2
Molecular Weight400.49 g/mol
Exact Mass400.18
IUPAC Name(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2ccc(C#Cc3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C27H25FO2/c1-18-24-7-4-8-25(29)27(24,2)17-22(26(18)30)15-21-13-10-19(11-14-21)9-12-20-5-3-6-23(28)16-20/h3,5-6,10-11,13-16,25,29H,4,7-8,17H2,1-2H3/b22-15+/t25-,27-/m0/s1
InChIKeyINJUBXLSLPEATI-BWNWMTIKSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.45
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-1,4a-dimethyl-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-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 11704032) is (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-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-1,4a-dimethyl-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-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2ccc(C#Cc3cccc(F)c3)cc2)C1=O.
What is the InChIKey of (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is INJUBXLSLPEATI-BWNWMTIKSA-N. The full InChI is InChI=1S/C27H25FO2/c1-18-24-7-4-8-25(29)27(24,2)17-22(26(18)30)15-21-13-10-19(11-14-21)9-12-20-5-3-6-23(28)16-20/h3,5-6,10-11,13-16,25,29H,4,7-8,17H2,1-2H3/b22-15+/t25-,27-/m0/s1.
What are the key properties of (3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-3-[[4-[2-(3-fluorophenyl)ethynyl]phenyl]methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 400.49 g/mol, XLogP of 5.45, 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-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 11704032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).