8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

C26H28N2O2 — CID 149226196

IUPAC8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1
InChIInChI=1S/C26H28N2O2/c1-5-28(6-2)11-12-30-19-8-10-21-22(15-19)26(3,4)23-14-18-13-17(16-27)7-9-20(18)24(23)25(21)29/h7-10,13,15H,5-6,11-12,14H2,1-4H3
InChIKeyXJKHMTRXUJSGSZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.76
Rot. Bonds6

About 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 149226196) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID149226196
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1
InChIInChI=1S/C26H28N2O2/c1-5-28(6-2)11-12-30-19-8-10-21-22(15-19)26(3,4)23-14-18-13-17(16-27)7-9-20(18)24(23)25(21)29/h7-10,13,15H,5-6,11-12,14H2,1-4H3
InChIKeyXJKHMTRXUJSGSZ-UHFFFAOYSA-N
XLogP4.76
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (CID 149226196) is 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is CCN(CC)CCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1.
What is the InChIKey of 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is XJKHMTRXUJSGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-5-28(6-2)11-12-30-19-8-10-21-22(15-19)26(3,4)23-14-18-13-17(16-27)7-9-20(18)24(23)25(21)29/h7-10,13,15H,5-6,11-12,14H2,1-4H3.
What are the key properties of 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 400.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 149226196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).