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

C34H43BrF6O2 — CID 155703929

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

(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one;ethane (PubChem CID 155703929) has the molecular formula C34H43BrF6O2 and a molecular weight of 677.61 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;ethane.

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;ethane
• PubChem CID: 155703929
• Molecular Formula: C34H43BrF6O2
• Molecular Weight: 677.61 g/mol
• Exact Mass: 676.24
• IUPAC Name: (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one;ethane
• SMILES: CC.CC.CC.CC.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/C26H19BrF6O2.4C2H6/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;4*1-2/h1,5,7-13H,2-4,6,14H2;4*1-2H3/b18-9+
• InChIKey: QEKBHOSKGNAGNT-NYJNNTEWSA-N
• XLogP: 12.42
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.61
LogP ≤ 5	12.42
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;ethane?

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;ethane (CID 155703929) is (2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one;ethane.

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;ethane?

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;ethane is CC.CC.CC.CC.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;ethane?

The InChIKey is QEKBHOSKGNAGNT-NYJNNTEWSA-N. The full InChI is InChI=1S/C26H19BrF6O2.4C2H6/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;4*1-2/h1,5,7-13H,2-4,6,14H2;4*1-2H3/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;ethane?

(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromocyclohexa-1,3-dien-1-yl)methoxy]-3,4-dihydronaphthalen-1-one;ethane has a molecular weight of 677.61 g/mol, XLogP of 12.42, 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;ethane is sourced from PubChem (CID 155703929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).