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

C31H26F4N2O2 — CID 59742426

IUPAC3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2
InChIInChI=1S/C31H26F4N2O2/c1-31(2,21-3-9-29-19(11-21)15-36(17-38-29)27-7-5-23(32)13-25(27)34)22-4-10-30-20(12-22)16-37(18-39-30)28-8-6-24(33)14-26(28)35/h3-14H,15-18H2,1-2H3
InChIKeyNKJNSFBKIYOPJR-UHFFFAOYSA-N
MW534.55 g/mol
LogP7.28
Rot. Bonds4

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

3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 59742426) has the molecular formula C31H26F4N2O2 and a molecular weight of 534.55 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID59742426
Molecular FormulaC31H26F4N2O2
Molecular Weight534.55 g/mol
Exact Mass534.19
IUPAC Name3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2
InChIInChI=1S/C31H26F4N2O2/c1-31(2,21-3-9-29-19(11-21)15-36(17-38-29)27-7-5-23(32)13-25(27)34)22-4-10-30-20(12-22)16-37(18-39-30)28-8-6-24(33)14-26(28)35/h3-14H,15-18H2,1-2H3
InChIKeyNKJNSFBKIYOPJR-UHFFFAOYSA-N
XLogP7.28
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 59742426) is 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is CC(C)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2.
What is the InChIKey of 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is NKJNSFBKIYOPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N2O2/c1-31(2,21-3-9-29-19(11-21)15-36(17-38-29)27-7-5-23(32)13-25(27)34)22-4-10-30-20(12-22)16-37(18-39-30)28-8-6-24(33)14-26(28)35/h3-14H,15-18H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 534.55 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 59742426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).