(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one

C26H19BrF6O2 — CID 155703930

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

(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one (PubChem CID 155703930) has the molecular formula C26H19BrF6O2 and a molecular weight of 557.33 g/mol. Its IUPAC name is (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one
• PubChem CID: 155703930
• Molecular Formula: C26H19BrF6O2
• Molecular Weight: 557.33 g/mol
• Exact Mass: 556.05
• IUPAC Name: (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one
• SMILES: O=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(OCC3=CC=C(Br)CC3)ccc21
• InChI: InChI=1S/C26H19BrF6O2/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/h1,5,7-13H,2-4,6,14H2/b18-9+
• InChIKey: QEBLWPGQSUIUEC-GIJQJNRQSA-N
• XLogP: 8.31
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.33
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one?

The IUPAC name of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one (CID 155703930) is (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one.

What is the SMILES notation for (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one?

The canonical SMILES for (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2cc(OCC3=CC=C(Br)CC3)ccc21.

What is the InChIKey of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one?

The InChIKey is QEBLWPGQSUIUEC-GIJQJNRQSA-N. The full InChI is InChI=1S/C26H19BrF6O2/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/h1,5,7-13H,2-4,6,14H2/b18-9+.

What are the key properties of (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one?

(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one has a molecular weight of 557.33 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 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-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 155703930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).