(3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane

C24H25F3O3 — CID 163799336

About (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane

(3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane (PubChem CID 163799336) has the molecular formula C24H25F3O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane.

Molecular Properties

• Compound Name: (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane
• PubChem CID: 163799336
• Molecular Formula: C24H25F3O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane
• SMILES: C.O=C(/C=C1\CCOc2cc(C(F)(F)F)ccc21)Cc1cccc2c1C[C@H](O)CC2
• InChI: InChI=1S/C23H21F3O3.CH4/c24-23(25,26)17-5-7-20-16(8-9-29-22(20)12-17)11-19(28)10-15-3-1-2-14-4-6-18(27)13-21(14)15;/h1-3,5,7,11-12,18,27H,4,6,8-10,13H2;1H4/b16-11+;/t18-;/m1./s1
• InChIKey: NDPVCSCQQYXVLX-WVHDZKLWSA-N
• XLogP: 5.17
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane?

The IUPAC name of (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane (CID 163799336) is (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane.

What is the SMILES notation for (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane?

The canonical SMILES for (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane is C.O=C(/C=C1\CCOc2cc(C(F)(F)F)ccc21)Cc1cccc2c1C[C@H](O)CC2.

What is the InChIKey of (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane?

The InChIKey is NDPVCSCQQYXVLX-WVHDZKLWSA-N. The full InChI is InChI=1S/C23H21F3O3.CH4/c24-23(25,26)17-5-7-20-16(8-9-29-22(20)12-17)11-19(28)10-15-3-1-2-14-4-6-18(27)13-21(14)15;/h1-3,5,7,11-12,18,27H,4,6,8-10,13H2;1H4/b16-11+;/t18-;/m1./s1.

What are the key properties of (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane?

(3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane has a molecular weight of 418.46 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane is sourced from PubChem (CID 163799336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).