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

C19H20F2O2 — CID 11529807

IUPAC(3E,4aS,5S)-3-[(2,4-difluorophenyl)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(F)cc2F)C1=O
InChIInChI=1S/C19H20F2O2/c1-11-15-4-3-5-17(22)19(15,2)10-13(18(11)23)8-12-6-7-14(20)9-16(12)21/h6-9,17,22H,3-5,10H2,1-2H3/b13-8+/t17-,19-/m0/s1
InChIKeyXENGEXDUNCRYTD-SRNVTEISSA-N
MW318.36 g/mol
LogP4.19
Rot. Bonds1

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

(3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 11529807) has the molecular formula C19H20F2O2 and a molecular weight of 318.36 g/mol. Its IUPAC name is (3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID11529807
Molecular FormulaC19H20F2O2
Molecular Weight318.36 g/mol
Exact Mass318.14
IUPAC Name(3E,4aS,5S)-3-[(2,4-difluorophenyl)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(F)cc2F)C1=O
InChIInChI=1S/C19H20F2O2/c1-11-15-4-3-5-17(22)19(15,2)10-13(18(11)23)8-12-6-7-14(20)9-16(12)21/h6-9,17,22H,3-5,10H2,1-2H3/b13-8+/t17-,19-/m0/s1
InChIKeyXENGEXDUNCRYTD-SRNVTEISSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 11529807) is (3E,4aS,5S)-3-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-3-[(2,4-difluorophenyl)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(F)cc2F)C1=O.
What is the InChIKey of (3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is XENGEXDUNCRYTD-SRNVTEISSA-N. The full InChI is InChI=1S/C19H20F2O2/c1-11-15-4-3-5-17(22)19(15,2)10-13(18(11)23)8-12-6-7-14(20)9-16(12)21/h6-9,17,22H,3-5,10H2,1-2H3/b13-8+/t17-,19-/m0/s1.
What are the key properties of (3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 318.36 g/mol, XLogP of 4.19, 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-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 11529807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).