6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one

C27H25NO2 — CID 71350905

IUPAC6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one
SMILESCCN(CC)c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C27H25NO2/c1-3-28(4-2)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)26(27(29)30-25)22-13-9-6-10-14-22/h5-19H,3-4H2,1-2H3
InChIKeyXGELQCGREIIINR-UHFFFAOYSA-N
MW395.50 g/mol
LogP6.49
Rot. Bonds6

About 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one

6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one (PubChem CID 71350905) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one.

Molecular Properties

Compound Name6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one
PubChem CID71350905
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one
SMILESCCN(CC)c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C27H25NO2/c1-3-28(4-2)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)26(27(29)30-25)22-13-9-6-10-14-22/h5-19H,3-4H2,1-2H3
InChIKeyXGELQCGREIIINR-UHFFFAOYSA-N
XLogP6.49
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one?
The IUPAC name of 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one (CID 71350905) is 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one.
What is the SMILES notation for 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one?
The canonical SMILES for 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one is CCN(CC)c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one?
The InChIKey is XGELQCGREIIINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-3-28(4-2)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)26(27(29)30-25)22-13-9-6-10-14-22/h5-19H,3-4H2,1-2H3.
What are the key properties of 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one?
6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one has a molecular weight of 395.50 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one is sourced from PubChem (CID 71350905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).