(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

C45H29BrF12O4 — CID 164993394

About (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

(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 (PubChem CID 164993394) has the molecular formula C45H29BrF12O4 and a molecular weight of 941.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 164993394
• Molecular Formula: C45H29BrF12O4
• Molecular Weight: 941.60 g/mol
• Exact Mass: 940.11
• IUPAC Name: (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
• SMILES: O=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(O)ccc21.O=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(OCc3ccc(Br)cc3)ccc21
• InChI: InChI=1S/C26H17BrF6O2.C19H12F6O2/c27-21-5-1-15(2-6-21)14-35-22-7-8-23-17(12-22)3-4-18(24(23)34)9-16-10-19(25(28,29)30)13-20(11-16)26(31,32)33;20-18(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/h1-2,5-13H,3-4,14H2;3-9,26H,1-2H2/b18-9+;12-5+
• InChIKey: HEPNGTCPVHZRJD-OIVIHFDBSA-N
• XLogP: 13.92
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.60
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(O)ccc21.O=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(OCc3ccc(Br)cc3)ccc21.

What is the InChIKey of (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?

The InChIKey is HEPNGTCPVHZRJD-OIVIHFDBSA-N. The full InChI is InChI=1S/C26H17BrF6O2.C19H12F6O2/c27-21-5-1-15(2-6-21)14-35-22-7-8-23-17(12-22)3-4-18(24(23)34)9-16-10-19(25(28,29)30)13-20(11-16)26(31,32)33;20-18(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/h1-2,5-13H,3-4,14H2;3-9,26H,1-2H2/b18-9+;12-5+.

What are the key properties of (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?

(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 has a molecular weight of 941.60 g/mol, XLogP of 13.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 164993394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).