8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium

C188H162F6N12O13S+10 — CID 159834342

About 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium

8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium (PubChem CID 159834342) has the molecular formula C188H162F6N12O13S+10 and a molecular weight of 2943.49 g/mol. Its IUPAC name is 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

• Compound Name: 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
• PubChem CID: 159834342
• Molecular Formula: C188H162F6N12O13S+10
• Molecular Weight: 2943.49 g/mol
• Exact Mass: 2941.20
• IUPAC Name: 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
• SMILES: C#Cc1cccc2c1OC[N+](c1ccccc1)=C2.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccn1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccco1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccs1.C=C(C)c1cccc2c1OC[N+](c1ccccc1)=C2.C=CCc1cccc2c1OC[N+](c1ccccc1)=C2.COCC(Cc1ccccc1)[N+]1=Cc2cccc(C)c2OC1.Cc1cccc2c1OC[N+](C(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1)=C2.FC(F)(F)c1cc2c(c(C(F)(F)F)c1)C=[N+](c1ccccc1)CO2
• InChI: InChI=1S/C30H28NO2.C19H15N2O.C19H22NO2.C18H15N2O.C18H14NO2.C18H14NOS.2C17H16NO.C16H10F6NO.C16H12NO/c1-23-12-11-15-25-21-31(22-33-29(23)25)28(20-24-13-5-2-6-14-24)30(32,26-16-7-3-8-17-26)27-18-9-4-10-19-27;1-2-8-16(9-3-1)21-13-15-7-6-10-17(19(15)22-14-21)18-11-4-5-12-20-18;1-15-7-6-10-17-12-20(14-22-19(15)17)18(13-21-2)11-16-8-4-3-5-9-16;1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)21-13-19)17-10-5-11-20-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)20-13-19)17-10-5-11-21-17;1-13(2)16-10-6-7-14-11-18(12-19-17(14)16)15-8-4-3-5-9-15;1-2-7-14-8-6-9-15-12-18(13-19-17(14)15)16-10-4-3-5-11-16;17-15(18,19)10-6-13(16(20,21)22)12-8-23(9-24-14(12)7-10)11-4-2-1-3-5-11;1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15/h2-19,21,28,32H,20,22H2,1H3;1-13H,14H2;3-10,12,18H,11,13-14H2,1-2H3;1-12,19H,13H2;2*1-12H,13H2;3-11H,1,12H2,2H3;2-6,8-12H,1,7,13H2;1-8H,9H2;1,3-11H,12H2/q10*+1
• InChIKey: LCLLCPMWCHDNOV-UHFFFAOYSA-N
• XLogP: 39.58
• TPSA: 193.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2943.49
LogP ≤ 5	39.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?

The IUPAC name of 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium (CID 159834342) is 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium.

What is the SMILES notation for 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?

The canonical SMILES for 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium is C#Cc1cccc2c1OC[N+](c1ccccc1)=C2.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccn1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccco1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccs1.C=C(C)c1cccc2c1OC[N+](c1ccccc1)=C2.C=CCc1cccc2c1OC[N+](c1ccccc1)=C2.COCC(Cc1ccccc1)[N+]1=Cc2cccc(C)c2OC1.Cc1cccc2c1OC[N+](C(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1)=C2.FC(F)(F)c1cc2c(c(C(F)(F)F)c1)C=[N+](c1ccccc1)CO2.

What is the InChIKey of 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?

The InChIKey is LCLLCPMWCHDNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO2.C19H15N2O.C19H22NO2.C18H15N2O.C18H14NO2.C18H14NOS.2C17H16NO.C16H10F6NO.C16H12NO/c1-23-12-11-15-25-21-31(22-33-29(23)25)28(20-24-13-5-2-6-14-24)30(32,26-16-7-3-8-17-26)27-18-9-4-10-19-27;1-2-8-16(9-3-1)21-13-15-7-6-10-17(19(15)22-14-21)18-11-4-5-12-20-18;1-15-7-6-10-17-12-20(14-22-19(15)17)18(13-21-2)11-16-8-4-3-5-9-16;1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)21-13-19)17-10-5-11-20-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)20-13-19)17-10-5-11-21-17;1-13(2)16-10-6-7-14-11-18(12-19-17(14)16)15-8-4-3-5-9-15;1-2-7-14-8-6-9-15-12-18(13-19-17(14)15)16-10-4-3-5-11-16;17-15(18,19)10-6-13(16(20,21)22)12-8-23(9-24-14(12)7-10)11-4-2-1-3-5-11;1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15/h2-19,21,28,32H,20,22H2,1H3;1-13H,14H2;3-10,12,18H,11,13-14H2,1-2H3;1-12,19H,13H2;2*1-12H,13H2;3-11H,1,12H2,2H3;2-6,8-12H,1,7,13H2;1-8H,9H2;1,3-11H,12H2/q10*+1.

What are the key properties of 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?

8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium has a molecular weight of 2943.49 g/mol, XLogP of 39.58, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;3-(1-methoxy-3-phenylpropan-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;2-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)-1,1,3-triphenylpropan-1-ol;3-phenyl-5,7-bis(trifluoromethyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 159834342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).