2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile

C30H22F2N2O4 — CID 44594755

IUPAC2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile
SMILESCC1(C)OC(c2ccc(OC(F)F)c(C#N)c2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O
InChIInChI=1S/C30H22F2N2O4/c1-30(2)28(35)26(27(38-30)20-10-14-25(37-29(31)32)21(15-20)16-33)19-8-12-23(13-9-19)36-17-22-11-7-18-5-3-4-6-24(18)34-22/h3-15,29H,17H2,1-2H3
InChIKeyYNAOJIJLLZUZOL-UHFFFAOYSA-N
MW512.51 g/mol
LogP6.53
Rot. Bonds7

About 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile

2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile (PubChem CID 44594755) has the molecular formula C30H22F2N2O4 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile
PubChem CID44594755
Molecular FormulaC30H22F2N2O4
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile
SMILESCC1(C)OC(c2ccc(OC(F)F)c(C#N)c2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O
InChIInChI=1S/C30H22F2N2O4/c1-30(2)28(35)26(27(38-30)20-10-14-25(37-29(31)32)21(15-20)16-33)19-8-12-23(13-9-19)36-17-22-11-7-18-5-3-4-6-24(18)34-22/h3-15,29H,17H2,1-2H3
InChIKeyYNAOJIJLLZUZOL-UHFFFAOYSA-N
XLogP6.53
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile?
The IUPAC name of 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile (CID 44594755) is 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile?
The canonical SMILES for 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile is CC1(C)OC(c2ccc(OC(F)F)c(C#N)c2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O.
What is the InChIKey of 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile?
The InChIKey is YNAOJIJLLZUZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N2O4/c1-30(2)28(35)26(27(38-30)20-10-14-25(37-29(31)32)21(15-20)16-33)19-8-12-23(13-9-19)36-17-22-11-7-18-5-3-4-6-24(18)34-22/h3-15,29H,17H2,1-2H3.
What are the key properties of 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile?
2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile has a molecular weight of 512.51 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 44594755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).