(2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

C79H87F9N6O13 — CID 160553250

About (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

(2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (PubChem CID 160553250) has the molecular formula C79H87F9N6O13 and a molecular weight of 1499.58 g/mol. Its IUPAC name is (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• PubChem CID: 160553250
• Molecular Formula: C79H87F9N6O13
• Molecular Weight: 1499.58 g/mol
• Exact Mass: 1498.62
• IUPAC Name: (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• SMILES: CCC1(CC)C/C(=C\C(=O)Nc2cccc3c2OCCN3CCCO)c2ccc(C(F)(F)F)cc2O1.CCN1CCOc2c(NC(=O)/C=C3\CC(COC)(COC)Oc4cc(C(F)(F)F)ccc43)cccc21.O=C(/C=C1\CC2(CCC2)Oc2cc(C(F)(F)F)ccc21)Nc1cccc2c1OCCN2CCCO
• InChI: InChI=1S/C27H31F3N2O4.C26H29F3N2O5.C26H27F3N2O4/c1-3-26(4-2)17-18(20-10-9-19(27(28,29)30)16-23(20)36-26)15-24(34)31-21-7-5-8-22-25(21)35-14-12-32(22)11-6-13-33;1-4-31-10-11-35-24-20(6-5-7-21(24)31)30-23(32)12-17-14-25(15-33-2,16-34-3)36-22-13-18(26(27,28)29)8-9-19(17)22;27-26(28,29)18-6-7-19-17(16-25(8-2-9-25)35-22(19)15-18)14-23(33)30-20-4-1-5-21-24(20)34-13-11-31(21)10-3-12-32/h5,7-10,15-16,33H,3-4,6,11-14,17H2,1-2H3,(H,31,34);5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,30,32);1,4-7,14-15,32H,2-3,8-13,16H2,(H,30,33)/b18-15+;17-12+;17-14+
• InChIKey: QYISRXRGQIWOEO-PNDWDXPZSA-N
• XLogP: 15.42
• TPSA: 211.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.58
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The IUPAC name of (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (CID 160553250) is (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

What is the SMILES notation for (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The canonical SMILES for (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is CCC1(CC)C/C(=C\C(=O)Nc2cccc3c2OCCN3CCCO)c2ccc(C(F)(F)F)cc2O1.CCN1CCOc2c(NC(=O)/C=C3\CC(COC)(COC)Oc4cc(C(F)(F)F)ccc43)cccc21.O=C(/C=C1\CC2(CCC2)Oc2cc(C(F)(F)F)ccc21)Nc1cccc2c1OCCN2CCCO.

What is the InChIKey of (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The InChIKey is QYISRXRGQIWOEO-PNDWDXPZSA-N. The full InChI is InChI=1S/C27H31F3N2O4.C26H29F3N2O5.C26H27F3N2O4/c1-3-26(4-2)17-18(20-10-9-19(27(28,29)30)16-23(20)36-26)15-24(34)31-21-7-5-8-22-25(21)35-14-12-32(22)11-6-13-33;1-4-31-10-11-35-24-20(6-5-7-21(24)31)30-23(32)12-17-14-25(15-33-2,16-34-3)36-22-13-18(26(27,28)29)8-9-19(17)22;27-26(28,29)18-6-7-19-17(16-25(8-2-9-25)35-22(19)15-18)14-23(33)30-20-4-1-5-21-24(20)34-13-11-31(21)10-3-12-32/h5,7-10,15-16,33H,3-4,6,11-14,17H2,1-2H3,(H,31,34);5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,30,32);1,4-7,14-15,32H,2-3,8-13,16H2,(H,30,33)/b18-15+;17-12+;17-14+.

What are the key properties of (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

(2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide has a molecular weight of 1499.58 g/mol, XLogP of 15.42, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide;(2E)-N-[4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-8-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is sourced from PubChem (CID 160553250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).