2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one

C27H22O3 — CID 11842386

IUPAC2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one
SMILESO=C(CC(Cc1cc(=O)cc(-c2ccccc2)o1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O3/c28-24-18-25(30-27(19-24)22-14-8-3-9-15-22)16-23(20-10-4-1-5-11-20)17-26(29)21-12-6-2-7-13-21/h1-15,18-19,23H,16-17H2
InChIKeyDRQHSOBUZLKYBX-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.91
Rot. Bonds7

About 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one

2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one (PubChem CID 11842386) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one.

Molecular Properties

Compound Name2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one
PubChem CID11842386
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one
SMILESO=C(CC(Cc1cc(=O)cc(-c2ccccc2)o1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O3/c28-24-18-25(30-27(19-24)22-14-8-3-9-15-22)16-23(20-10-4-1-5-11-20)17-26(29)21-12-6-2-7-13-21/h1-15,18-19,23H,16-17H2
InChIKeyDRQHSOBUZLKYBX-UHFFFAOYSA-N
XLogP5.91
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-4-oxo-2,4-diphenylbutyl]-6-phenylpyran-4-one
CID 986612
2-(hydroxymethyl)-6-phenylpyran-4-one
CID 10584240
(3R)-1,3-diphenylpentan-1-one
CID 11042799
(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
CID 101258013
5-hydroxy-1,3,5-triphenylpentan-1-one
CID 11727250
(3R)-1,3-diphenyl-3-(4-phenylphenyl)propan-1-one
CID 86338470
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
3-phenyl-1,5-dipyridin-4-ylpentane-1,5-dione
CID 11290437
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one
CID 54681232
14-bromo-1,3-diphenyltetradecan-1-one
CID 135391784
7-oxo-5,7-diphenylhept-2-enoic acid
CID 71390061

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one?
The IUPAC name of 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one (CID 11842386) is 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one.
What is the SMILES notation for 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one?
The canonical SMILES for 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one is O=C(CC(Cc1cc(=O)cc(-c2ccccc2)o1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one?
The InChIKey is DRQHSOBUZLKYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c28-24-18-25(30-27(19-24)22-14-8-3-9-15-22)16-23(20-10-4-1-5-11-20)17-26(29)21-12-6-2-7-13-21/h1-15,18-19,23H,16-17H2.
What are the key properties of 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one?
2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one has a molecular weight of 394.47 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,4-diphenylbutyl)-6-phenylpyran-4-one is sourced from PubChem (CID 11842386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).