2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one

C20H20O3 — CID 23465628

IUPAC2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one
SMILESCC1(C)Oc2ccccc2C(=O)C1CCC(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c1-20(2)16(12-13-17(21)14-8-4-3-5-9-14)19(22)15-10-6-7-11-18(15)23-20/h3-11,16H,12-13H2,1-2H3
InChIKeyGDKJSXHUJFBIDP-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.32
Rot. Bonds4

About 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one

2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one (PubChem CID 23465628) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one
PubChem CID23465628
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one
SMILESCC1(C)Oc2ccccc2C(=O)C1CCC(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c1-20(2)16(12-13-17(21)14-8-4-3-5-9-14)19(22)15-10-6-7-11-18(15)23-20/h3-11,16H,12-13H2,1-2H3
InChIKeyGDKJSXHUJFBIDP-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one (CID 23465628) is 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one is CC1(C)Oc2ccccc2C(=O)C1CCC(=O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one?
The InChIKey is GDKJSXHUJFBIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-20(2)16(12-13-17(21)14-8-4-3-5-9-14)19(22)15-10-6-7-11-18(15)23-20/h3-11,16H,12-13H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one?
2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one has a molecular weight of 308.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one is sourced from PubChem (CID 23465628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).