(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C18H12ClF3O — CID 22918730

IUPAC(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(Cl)c(C(F)(F)F)c2)CCc2ccccc21
InChIInChI=1S/C18H12ClF3O/c19-16-8-5-11(10-15(16)18(20,21)22)9-13-7-6-12-3-1-2-4-14(12)17(13)23/h1-5,8-10H,6-7H2/b13-9+
InChIKeyBECOEKUCGRQUNG-UKTHLTGXSA-N
MW336.74 g/mol
LogP5.57
Rot. Bonds1

About (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 22918730) has the molecular formula C18H12ClF3O and a molecular weight of 336.74 g/mol. Its IUPAC name is (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID22918730
Molecular FormulaC18H12ClF3O
Molecular Weight336.74 g/mol
Exact Mass336.05
IUPAC Name(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc(Cl)c(C(F)(F)F)c2)CCc2ccccc21
InChIInChI=1S/C18H12ClF3O/c19-16-8-5-11(10-15(16)18(20,21)22)9-13-7-6-12-3-1-2-4-14(12)17(13)23/h1-5,8-10H,6-7H2/b13-9+
InChIKeyBECOEKUCGRQUNG-UKTHLTGXSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.74
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Chloroanthraquinone
CID 6709
2-Chloroanthraquinone
CID 8553
1-Chloro-2-methylanthraquinone
CID 8509
1,8-Dichloroanthraquinone
CID 6708
1,5-Dichloroanthraquinone
CID 6711
Sertraline ketone
CID 1474501
3-Chlorobenzanthrone
CID 72866
1,8-Dichloro-10H-anthracen-9-one
CID 424114
(2E)-2-((4-Chlorophenyl)methylene)-3,4-dihydro-1(2H)-naphthalenone
CID 1553776
2-[2-(4-Chlorophenyl)-2-oxoethyl]-3-methylnaphthoquinone
CID 1473361
(10E)-1,5-dichloro-10-phenacylideneanthracen-9-one
CID 46854072
1(2H)-Naphthalenone, 2-[(2-chlorophenyl)methylene]-3,4-dihydro-
CID 367224

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 22918730) is (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccc(Cl)c(C(F)(F)F)c2)CCc2ccccc21.
What is the InChIKey of (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is BECOEKUCGRQUNG-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H12ClF3O/c19-16-8-5-11(10-15(16)18(20,21)22)9-13-7-6-12-3-1-2-4-14(12)17(13)23/h1-5,8-10H,6-7H2/b13-9+.
What are the key properties of (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 336.74 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 22918730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).