3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine

C30H24F4N2O2 — CID 58427658

IUPAC3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)C(F)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C30H24F4N2O2/c31-29(30(32,33)34,23-11-13-27-21(15-23)17-35(19-37-27)25-7-3-1-4-8-25)24-12-14-28-22(16-24)18-36(20-38-28)26-9-5-2-6-10-26/h1-16H,17-20H2
InChIKeyTZSVEGDZDIFHII-UHFFFAOYSA-N
MW520.53 g/mol
LogP7.18
Rot. Bonds4

About 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine

3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58427658) has the molecular formula C30H24F4N2O2 and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58427658
Molecular FormulaC30H24F4N2O2
Molecular Weight520.53 g/mol
Exact Mass520.18
IUPAC Name3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)C(F)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C30H24F4N2O2/c31-29(30(32,33)34,23-11-13-27-21(15-23)17-35(19-37-27)25-7-3-1-4-8-25)24-12-14-28-22(16-24)18-36(20-38-28)26-9-5-2-6-10-26/h1-16H,17-20H2
InChIKeyTZSVEGDZDIFHII-UHFFFAOYSA-N
XLogP7.18
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine (CID 58427658) is 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine is FC(F)(F)C(F)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.
What is the InChIKey of 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is TZSVEGDZDIFHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N2O2/c31-29(30(32,33)34,23-11-13-27-21(15-23)17-35(19-37-27)25-7-3-1-4-8-25)24-12-14-28-22(16-24)18-36(20-38-28)26-9-5-2-6-10-26/h1-16H,17-20H2.
What are the key properties of 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine?
3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 520.53 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[1,2,2,2-tetrafluoro-1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58427658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).