3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane

C29H33NO4 — CID 166111150

IUPAC3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane
SMILESC.Cc1cc(C(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1.Cc1ccc(C)c(C(=O)O)n1
InChIInChI=1S/C20H20O2.C8H9NO2.CH4/c1-12(2)16-10-13(3)11-17-18(21)14(4)19(22-20(16)17)15-8-6-5-7-9-15;1-5-3-4-6(2)9-7(5)8(10)11;/h5-12H,1-4H3;3-4H,1-2H3,(H,10,11);1H4
InChIKeyKYQGQJQEPPJRIF-UHFFFAOYSA-N
MW459.59 g/mol
LogP7.23
Rot. Bonds3

About 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane

3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane (PubChem CID 166111150) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane.

Molecular Properties

Compound Name3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane
PubChem CID166111150
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane
SMILESC.Cc1cc(C(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1.Cc1ccc(C)c(C(=O)O)n1
InChIInChI=1S/C20H20O2.C8H9NO2.CH4/c1-12(2)16-10-13(3)11-17-18(21)14(4)19(22-20(16)17)15-8-6-5-7-9-15;1-5-3-4-6(2)9-7(5)8(10)11;/h5-12H,1-4H3;3-4H,1-2H3,(H,10,11);1H4
InChIKeyKYQGQJQEPPJRIF-UHFFFAOYSA-N
XLogP7.23
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane?
The IUPAC name of 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane (CID 166111150) is 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane.
What is the SMILES notation for 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane?
The canonical SMILES for 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane is C.Cc1cc(C(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1.Cc1ccc(C)c(C(=O)O)n1.
What is the InChIKey of 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane?
The InChIKey is KYQGQJQEPPJRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2.C8H9NO2.CH4/c1-12(2)16-10-13(3)11-17-18(21)14(4)19(22-20(16)17)15-8-6-5-7-9-15;1-5-3-4-6(2)9-7(5)8(10)11;/h5-12H,1-4H3;3-4H,1-2H3,(H,10,11);1H4.
What are the key properties of 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane?
3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane has a molecular weight of 459.59 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane is sourced from PubChem (CID 166111150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).