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

C19H20F2O2 — CID 11587766

IUPAC(3E,4aS,5S)-3-[(3,4-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)c(F)c2)C1=O
InChIInChI=1S/C19H20F2O2/c1-11-14-4-3-5-17(22)19(14,2)10-13(18(11)23)8-12-6-7-15(20)16(21)9-12/h6-9,17,22H,3-5,10H2,1-2H3/b13-8+/t17-,19-/m0/s1
InChIKeyIMPLTIIFKYFYQI-SRNVTEISSA-N
MW318.36 g/mol
LogP4.19
Rot. Bonds1

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

(3E,4aS,5S)-3-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 11587766) has the molecular formula C19H20F2O2 and a molecular weight of 318.36 g/mol. Its IUPAC name is (3E,4aS,5S)-3-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-3-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID11587766
Molecular FormulaC19H20F2O2
Molecular Weight318.36 g/mol
Exact Mass318.14
IUPAC Name(3E,4aS,5S)-3-[(3,4-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)c(F)c2)C1=O
InChIInChI=1S/C19H20F2O2/c1-11-14-4-3-5-17(22)19(14,2)10-13(18(11)23)8-12-6-7-15(20)16(21)9-12/h6-9,17,22H,3-5,10H2,1-2H3/b13-8+/t17-,19-/m0/s1
InChIKeyIMPLTIIFKYFYQI-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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Related Compounds

(4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one
CID 101355950
(4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one
CID 11369139
(4R,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one
CID 11437057
3-(2-(3-Fluorophenyl)-2-hydroxyethyl)-5,5-dimethylcyclohex-2-enone
CID 177860890
(3E,4aS,5S)-3-[(2,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 11529807
(3E,4aS,5S)-3-[(2-chloro-6-fluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 11544550
(3E,4aS,5S)-3-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 11659754
(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
4-(4-Fluorophenyl)-4-(hydroxymethyl)cyclohexan-1-one
CID 21514745
4-[3-[3,5-Bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one
CID 22293528
7-(4-Fluorophenyl)-5-hydroxy-6,6-dimethylheptan-3-one
CID 23057062
2-(3-Fluorophenyl)-3-(3-hydroxy-3-methylbutyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 44193749

Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-3-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-3-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 11587766) is (3E,4aS,5S)-3-[(3,4-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-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-3-[(3,4-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)c(F)c2)C1=O.
What is the InChIKey of (3E,4aS,5S)-3-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is IMPLTIIFKYFYQI-SRNVTEISSA-N. The full InChI is InChI=1S/C19H20F2O2/c1-11-14-4-3-5-17(22)19(14,2)10-13(18(11)23)8-12-6-7-15(20)16(21)9-12/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-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-3-[(3,4-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-[(3,4-difluorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 11587766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).