3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine

C94H80N6O8 — CID 157414438

IUPAC3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine
SMILESO=C1OC(c2ccc3c(c2)CN(c2ccccc2)CO3)(c2ccc3c(c2)CN(c2ccccc2)CO3)c2ccccc21.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
InChIInChI=1S/C36H28N2O4.2C29H26N2O2/c39-35-31-13-7-8-14-32(31)36(42-35,27-15-17-33-25(19-27)21-37(23-40-33)29-9-3-1-4-10-29)28-16-18-34-26(20-28)22-38(24-41-34)30-11-5-2-6-12-30;1-3-7-28-24(5-1)18-30(20-32-28)26-13-9-22(10-14-26)17-23-11-15-27(16-12-23)31-19-25-6-2-4-8-29(25)33-21-31;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/h1-20H,21-24H2;1-16H,17-21H2;1-14,16-17H,15,18-21H2
InChIKeyBORDMWXPFVVNNZ-UHFFFAOYSA-N
MW1421.71 g/mol
LogP18.84
Rot. Bonds12

About 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine

3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 157414438) has the molecular formula C94H80N6O8 and a molecular weight of 1421.71 g/mol. Its IUPAC name is 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID157414438
Molecular FormulaC94H80N6O8
Molecular Weight1421.71 g/mol
Exact Mass1420.60
IUPAC Name3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine
SMILESO=C1OC(c2ccc3c(c2)CN(c2ccccc2)CO3)(c2ccc3c(c2)CN(c2ccccc2)CO3)c2ccccc21.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
InChIInChI=1S/C36H28N2O4.2C29H26N2O2/c39-35-31-13-7-8-14-32(31)36(42-35,27-15-17-33-25(19-27)21-37(23-40-33)29-9-3-1-4-10-29)28-16-18-34-26(20-28)22-38(24-41-34)30-11-5-2-6-12-30;1-3-7-28-24(5-1)18-30(20-32-28)26-13-9-22(10-14-26)17-23-11-15-27(16-12-23)31-19-25-6-2-4-8-29(25)33-21-31;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/h1-20H,21-24H2;1-16H,17-21H2;1-14,16-17H,15,18-21H2
InChIKeyBORDMWXPFVVNNZ-UHFFFAOYSA-N
XLogP18.84
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.71
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine (CID 157414438) is 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine is O=C1OC(c2ccc3c(c2)CN(c2ccccc2)CO3)(c2ccc3c(c2)CN(c2ccccc2)CO3)c2ccccc21.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2.
What is the InChIKey of 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is BORDMWXPFVVNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4.2C29H26N2O2/c39-35-31-13-7-8-14-32(31)36(42-35,27-15-17-33-25(19-27)21-37(23-40-33)29-9-3-1-4-10-29)28-16-18-34-26(20-28)22-38(24-41-34)30-11-5-2-6-12-30;1-3-7-28-24(5-1)18-30(20-32-28)26-13-9-22(10-14-26)17-23-11-15-27(16-12-23)31-19-25-6-2-4-8-29(25)33-21-31;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/h1-20H,21-24H2;1-16H,17-21H2;1-14,16-17H,15,18-21H2.
What are the key properties of 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine?
3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1421.71 g/mol, XLogP of 18.84, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 157414438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).