3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C35H38N2O2 — CID 102013043

IUPAC3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1cc(C)cc(N2COc3ccc(C(C)(C)c4ccc5c(c4)CN(c4cc(C)cc(C)c4)CO5)cc3C2)c1
InChIInChI=1S/C35H38N2O2/c1-23-11-24(2)14-31(13-23)36-19-27-17-29(7-9-33(27)38-21-36)35(5,6)30-8-10-34-28(18-30)20-37(22-39-34)32-15-25(3)12-26(4)16-32/h7-18H,19-22H2,1-6H3
InChIKeyFOJMOEMVASXXMT-UHFFFAOYSA-N
MW518.70 g/mol
LogP7.96
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 102013043) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID102013043
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC Name3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1cc(C)cc(N2COc3ccc(C(C)(C)c4ccc5c(c4)CN(c4cc(C)cc(C)c4)CO5)cc3C2)c1
InChIInChI=1S/C35H38N2O2/c1-23-11-24(2)14-31(13-23)36-19-27-17-29(7-9-33(27)38-21-36)35(5,6)30-8-10-34-28(18-30)20-37(22-39-34)32-15-25(3)12-26(4)16-32/h7-18H,19-22H2,1-6H3
InChIKeyFOJMOEMVASXXMT-UHFFFAOYSA-N
XLogP7.96
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 102013043) is 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is Cc1cc(C)cc(N2COc3ccc(C(C)(C)c4ccc5c(c4)CN(c4cc(C)cc(C)c4)CO5)cc3C2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is FOJMOEMVASXXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-23-11-24(2)14-31(13-23)36-19-27-17-29(7-9-33(27)38-21-36)35(5,6)30-8-10-34-28(18-30)20-37(22-39-34)32-15-25(3)12-26(4)16-32/h7-18H,19-22H2,1-6H3.
What are the key properties of 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 518.70 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 102013043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).