(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one

C19H12F6O2 — CID 155181366

IUPAC(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(O)ccc21
InChIInChI=1S/C19H12F6O2/c20-18(21,22)13-6-10(7-14(9-13)19(23,24)25)5-12-2-1-11-8-15(26)3-4-16(11)17(12)27/h3-9,26H,1-2H2/b12-5+
InChIKeyVOWPTDBERQKPGD-LFYBBSHMSA-N
MW386.29 g/mol
LogP5.64
Rot. Bonds1

About (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one

(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one (PubChem CID 155181366) has the molecular formula C19H12F6O2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
PubChem CID155181366
Molecular FormulaC19H12F6O2
Molecular Weight386.29 g/mol
Exact Mass386.07
IUPAC Name(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(O)ccc21
InChIInChI=1S/C19H12F6O2/c20-18(21,22)13-6-10(7-14(9-13)19(23,24)25)5-12-2-1-11-8-15(26)3-4-16(11)17(12)27/h3-9,26H,1-2H2/b12-5+
InChIKeyVOWPTDBERQKPGD-LFYBBSHMSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.64
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

(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromophenyl)methoxy]-3,4-dihydronaphthalen-1-one;(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 164993394
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid
CID 155168272
(2E)-2-[(3-chlorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 47091844
(2E)-6-hydroxy-2-[(4-phenylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 11595033
(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 155168308
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one
CID 155703930
N'-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]heptanediamide
CID 155181088
2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 72689051
6-hydroxy-2-[(4-piperidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 72684500
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one;ethane
CID 155703929
(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide
CID 167070160
2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 54086101

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one (CID 155181366) is (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(O)ccc21.
What is the InChIKey of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The InChIKey is VOWPTDBERQKPGD-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H12F6O2/c20-18(21,22)13-6-10(7-14(9-13)19(23,24)25)5-12-2-1-11-8-15(26)3-4-16(11)17(12)27/h3-9,26H,1-2H2/b12-5+.
What are the key properties of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one has a molecular weight of 386.29 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 155181366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).