2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene

C21H18F2O — CID 67992887

IUPAC2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene
SMILESCCc1ccc2c(c1)C(F)(F)Oc1c-2ccc2cc(CC)ccc12
InChIInChI=1S/C21H18F2O/c1-3-13-5-8-16-15(11-13)7-10-18-17-9-6-14(4-2)12-19(17)21(22,23)24-20(16)18/h5-12H,3-4H2,1-2H3
InChIKeyRUPULZHTKAKPOZ-UHFFFAOYSA-N
MW324.37 g/mol
LogP6.07
Rot. Bonds2

About 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene

2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene (PubChem CID 67992887) has the molecular formula C21H18F2O and a molecular weight of 324.37 g/mol. Its IUPAC name is 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene.

Molecular Properties

Compound Name2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene
PubChem CID67992887
Molecular FormulaC21H18F2O
Molecular Weight324.37 g/mol
Exact Mass324.13
IUPAC Name2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene
SMILESCCc1ccc2c(c1)C(F)(F)Oc1c-2ccc2cc(CC)ccc12
InChIInChI=1S/C21H18F2O/c1-3-13-5-8-16-15(11-13)7-10-18-17-9-6-14(4-2)12-19(17)21(22,23)24-20(16)18/h5-12H,3-4H2,1-2H3
InChIKeyRUPULZHTKAKPOZ-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene?
The IUPAC name of 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene (CID 67992887) is 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene.
What is the SMILES notation for 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene?
The canonical SMILES for 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene is CCc1ccc2c(c1)C(F)(F)Oc1c-2ccc2cc(CC)ccc12.
What is the InChIKey of 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene?
The InChIKey is RUPULZHTKAKPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O/c1-3-13-5-8-16-15(11-13)7-10-18-17-9-6-14(4-2)12-19(17)21(22,23)24-20(16)18/h5-12H,3-4H2,1-2H3.
What are the key properties of 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene?
2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene has a molecular weight of 324.37 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diethyl-6,6-difluoronaphtho[1,2-c]isochromene is sourced from PubChem (CID 67992887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).