6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

C24H18F2N2O4 — CID 176906990

IUPAC6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1c2ccccc2C(Cc2ccccc2OC(F)F)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C24H18F2N2O4/c25-23(26)31-20-8-4-1-5-15(20)12-19-16-6-2-3-7-17(16)22(29)28(19)13-14-9-10-18-21(11-14)32-24(30)27-18/h1-11,19,23H,12-13H2,(H,27,30)
InChIKeyHKLMPZNHVBRXDP-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.66
Rot. Bonds6

About 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 176906990) has the molecular formula C24H18F2N2O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID176906990
Molecular FormulaC24H18F2N2O4
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1c2ccccc2C(Cc2ccccc2OC(F)F)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C24H18F2N2O4/c25-23(26)31-20-8-4-1-5-15(20)12-19-16-6-2-3-7-17(16)22(29)28(19)13-14-9-10-18-21(11-14)32-24(30)27-18/h1-11,19,23H,12-13H2,(H,27,30)
InChIKeyHKLMPZNHVBRXDP-UHFFFAOYSA-N
XLogP4.66
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 176906990) is 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is O=C1c2ccccc2C(Cc2ccccc2OC(F)F)N1Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is HKLMPZNHVBRXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O4/c25-23(26)31-20-8-4-1-5-15(20)12-19-16-6-2-3-7-17(16)22(29)28(19)13-14-9-10-18-21(11-14)32-24(30)27-18/h1-11,19,23H,12-13H2,(H,27,30).
What are the key properties of 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 436.41 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[[2-(difluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 176906990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).