2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C130H124N8O14 — CID 167698766

About 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 167698766) has the molecular formula C130H124N8O14 and a molecular weight of 2022.46 g/mol. Its IUPAC name is 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 167698766
• Molecular Formula: C130H124N8O14
• Molecular Weight: 2022.46 g/mol
• Exact Mass: 2020.92
• IUPAC Name: 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
• SMILES: C=C(O)Cc1ccc(N2COc3ccc(C(C)(C)c4ccc5c(c4)CN(c4ccc(CC(=O)O)cc4)CO5)cc3C2)cc1.C=C(O)Cc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(CC(=O)O)cc4)CO5)cc3C2)cc1.CC(C)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1
• InChI: InChI=1S/C36H36N2O5.C34H32N2O5.C31H30N2O2.C29H26N2O2/c1-24(39)16-25-4-10-31(11-5-25)37-20-27-18-29(8-14-33(27)42-22-37)36(2,3)30-9-15-34-28(19-30)21-38(23-43-34)32-12-6-26(7-13-32)17-35(40)41;1-23(37)14-24-2-8-30(9-3-24)35-19-28-16-26(6-12-32(28)40-21-35)15-27-7-13-33-29(17-27)20-36(22-41-33)31-10-4-25(5-11-31)18-34(38)39;1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28;1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27/h4-15,18-19,39H,1,16-17,20-23H2,2-3H3,(H,40,41);2-13,16-17,37H,1,14-15,18-22H2,(H,38,39);3-18H,19-22H2,1-2H3;1-14,16-17H,15,18-21H2
• InChIKey: YBDVQGOSONYLEF-UHFFFAOYSA-N
• XLogP: 25.91
• TPSA: 214.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.46
LogP ≤ 5	25.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 167698766) is 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine is C=C(O)Cc1ccc(N2COc3ccc(C(C)(C)c4ccc5c(c4)CN(c4ccc(CC(=O)O)cc4)CO5)cc3C2)cc1.C=C(O)Cc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(CC(=O)O)cc4)CO5)cc3C2)cc1.CC(C)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.

What is the InChIKey of 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The InChIKey is YBDVQGOSONYLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O5.C34H32N2O5.C31H30N2O2.C29H26N2O2/c1-24(39)16-25-4-10-31(11-5-25)37-20-27-18-29(8-14-33(27)42-22-37)36(2,3)30-9-15-34-28(19-30)21-38(23-43-34)32-12-6-26(7-13-32)17-35(40)41;1-23(37)14-24-2-8-30(9-3-24)35-19-28-16-26(6-12-32(28)40-21-35)15-27-7-13-33-29(17-27)20-36(22-41-33)31-10-4-25(5-11-31)18-34(38)39;1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28;1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27/h4-15,18-19,39H,1,16-17,20-23H2,2-3H3,(H,40,41);2-13,16-17,37H,1,14-15,18-22H2,(H,38,39);3-18H,19-22H2,1-2H3;1-14,16-17H,15,18-21H2.

What are the key properties of 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 2022.46 g/mol, XLogP of 25.91, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 167698766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).