3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile

C25H27NO3 — CID 67174400

IUPAC3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile
SMILESCC1(C)CC(C2CC(=O)c3cc(-c4cccc(C#N)c4)ccc3O2)CC(C)(C)O1
InChIInChI=1S/C25H27NO3/c1-24(2)13-19(14-25(3,4)29-24)23-12-21(27)20-11-18(8-9-22(20)28-23)17-7-5-6-16(10-17)15-26/h5-11,19,23H,12-14H2,1-4H3
InChIKeySUJTWVHIAXVWOO-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.54
Rot. Bonds2

About 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile

3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile (PubChem CID 67174400) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile
PubChem CID67174400
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile
SMILESCC1(C)CC(C2CC(=O)c3cc(-c4cccc(C#N)c4)ccc3O2)CC(C)(C)O1
InChIInChI=1S/C25H27NO3/c1-24(2)13-19(14-25(3,4)29-24)23-12-21(27)20-11-18(8-9-22(20)28-23)17-7-5-6-16(10-17)15-26/h5-11,19,23H,12-14H2,1-4H3
InChIKeySUJTWVHIAXVWOO-UHFFFAOYSA-N
XLogP5.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile?
The IUPAC name of 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile (CID 67174400) is 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile?
The canonical SMILES for 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile is CC1(C)CC(C2CC(=O)c3cc(-c4cccc(C#N)c4)ccc3O2)CC(C)(C)O1.
What is the InChIKey of 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile?
The InChIKey is SUJTWVHIAXVWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-24(2)13-19(14-25(3,4)29-24)23-12-21(27)20-11-18(8-9-22(20)28-23)17-7-5-6-16(10-17)15-26/h5-11,19,23H,12-14H2,1-4H3.
What are the key properties of 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile?
3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile is sourced from PubChem (CID 67174400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).