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

C33H38N2O2 — CID 142370791

IUPAC3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane
SMILESCC.CC.c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
InChIInChI=1S/C29H26N2O2.2C2H6/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;2*1-2/h1-16H,17-21H2;2*1-2H3
InChIKeyHPVSKYPWDXHTEK-UHFFFAOYSA-N
MW494.68 g/mol
LogP8.04
Rot. Bonds4

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

3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane (PubChem CID 142370791) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 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;ethane.

Molecular Properties

Compound Name3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane
PubChem CID142370791
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane
SMILESCC.CC.c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
InChIInChI=1S/C29H26N2O2.2C2H6/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;2*1-2/h1-16H,17-21H2;2*1-2H3
InChIKeyHPVSKYPWDXHTEK-UHFFFAOYSA-N
XLogP8.04
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 58.04
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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Related Compounds

3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 163696105
3-(3-benzylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 118403247
carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium
CID 159812360
6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[3-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 132528503
6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 58526204
3-(4-ethenylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 101464312
6-[(3-methylphenyl)methyl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 143809181
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
2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid
CID 170039394
3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine
CID 162786327
3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane
CID 162155104
3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 59431044

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;ethane?
The IUPAC name of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane (CID 142370791) is 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane.
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;ethane?
The canonical SMILES for 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane is CC.CC.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;ethane?
The InChIKey is HPVSKYPWDXHTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2.2C2H6/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;2*1-2/h1-16H,17-21H2;2*1-2H3.
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;ethane?
3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane has a molecular weight of 494.68 g/mol, XLogP of 8.04, 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;ethane is sourced from PubChem (CID 142370791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).