3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

C137H122N6O24 — CID 161037257

About 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 161037257) has the molecular formula C137H122N6O24 and a molecular weight of 2236.50 g/mol. Its IUPAC name is 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
• PubChem CID: 161037257
• Molecular Formula: C137H122N6O24
• Molecular Weight: 2236.50 g/mol
• Exact Mass: 2234.85
• IUPAC Name: 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
• SMILES: C#CC=C(c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1.C#CC=C(c1ccc(OC)cc1)c1cc(OC)cc(OC)c1.COc1cc(OC)cc(C(=CC#N)c2cccc(O)c2)c1.COc1cc(OC)cc(C(=CC#N)c2cccc(OCc3ccccc3)c2)c1.COc1ccc(C(=CC#N)c2ccc3c(c2)OCCO3)cc1OC.COc1cccc(C(=C(C#N)C#N)c2cc(OC)cc(OC)c2)c1.N#CC=C(c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H21NO3.C20H20O4.C19H16N2O3.C19H15NO4.C19H17NO4.C19H18O3.C17H15NO3/c1-26-22-14-20(15-23(16-22)27-2)24(11-12-25)19-9-6-10-21(13-19)28-17-18-7-4-3-5-8-18;1-6-7-18(14-8-9-19(23-4)20(12-14)24-5)15-10-16(21-2)13-17(11-15)22-3;1-22-16-6-4-5-13(7-16)19(15(11-20)12-21)14-8-17(23-2)10-18(9-14)24-3;20-6-5-15(13-1-3-16-18(11-13)23-9-7-21-16)14-2-4-17-19(12-14)24-10-8-22-17;1-21-16-5-3-13(11-18(16)22-2)15(7-8-20)14-4-6-17-19(12-14)24-10-9-23-17;1-5-6-19(14-7-9-16(20-2)10-8-14)15-11-17(21-3)13-18(12-15)22-4;1-20-15-9-13(10-16(11-15)21-2)17(6-7-18)12-4-3-5-14(19)8-12/h3-11,13-16H,17H2,1-2H3;1,7-13H,2-5H3;4-10H,1-3H3;1-5,11-12H,7-10H2;3-7,11-12H,9-10H2,1-2H3;1,6-13H,2-4H3;3-6,8-11,19H,1-2H3
• InChIKey: UAKKOMSFSXGZRM-UHFFFAOYSA-N
• XLogP: 26.34
• TPSA: 375.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.50
LogP ≤ 5	26.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?

The IUPAC name of 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (CID 161037257) is 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is C#CC=C(c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1.C#CC=C(c1ccc(OC)cc1)c1cc(OC)cc(OC)c1.COc1cc(OC)cc(C(=CC#N)c2cccc(O)c2)c1.COc1cc(OC)cc(C(=CC#N)c2cccc(OCc3ccccc3)c2)c1.COc1ccc(C(=CC#N)c2ccc3c(c2)OCCO3)cc1OC.COc1cccc(C(=C(C#N)C#N)c2cc(OC)cc(OC)c2)c1.N#CC=C(c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2.

What is the InChIKey of 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?

The InChIKey is UAKKOMSFSXGZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3.C20H20O4.C19H16N2O3.C19H15NO4.C19H17NO4.C19H18O3.C17H15NO3/c1-26-22-14-20(15-23(16-22)27-2)24(11-12-25)19-9-6-10-21(13-19)28-17-18-7-4-3-5-8-18;1-6-7-18(14-8-9-19(23-4)20(12-14)24-5)15-10-16(21-2)13-17(11-15)22-3;1-22-16-6-4-5-13(7-16)19(15(11-20)12-21)14-8-17(23-2)10-18(9-14)24-3;20-6-5-15(13-1-3-16-18(11-13)23-9-7-21-16)14-2-4-17-19(12-14)24-10-8-22-17;1-21-16-5-3-13(11-18(16)22-2)15(7-8-20)14-4-6-17-19(12-14)24-10-9-23-17;1-5-6-19(14-7-9-16(20-2)10-8-14)15-11-17(21-3)13-18(12-15)22-4;1-20-15-9-13(10-16(11-15)21-2)17(6-7-18)12-4-3-5-14(19)8-12/h3-11,13-16H,17H2,1-2H3;1,7-13H,2-5H3;4-10H,1-3H3;1-5,11-12H,7-10H2;3-7,11-12H,9-10H2,1-2H3;1,6-13H,2-4H3;3-6,8-11,19H,1-2H3.

What are the key properties of 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?

3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 2236.50 g/mol, XLogP of 26.34, 33 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 161037257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).