3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine

C29H26N2O2 — CID 58526203

IUPAC3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
InChIInChI=1S/C29H26N2O2/c1-3-7-28-24(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/h1-16H,17-21H2
InChIKeyXRYYZSQXOGSWOK-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.99
Rot. Bonds4

About 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine

3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58526203) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58526203
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
InChIInChI=1S/C29H26N2O2/c1-3-7-28-24(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/h1-16H,17-21H2
InChIKeyXRYYZSQXOGSWOK-UHFFFAOYSA-N
XLogP5.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 58526203) is 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine is c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2.
What is the InChIKey of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is XRYYZSQXOGSWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-3-7-28-24(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/h1-16H,17-21H2.
What are the key properties of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 434.54 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58526203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).