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

C28H31NO4 — CID 166111198

IUPAC3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one
SMILESC.Cc1cc(C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1.Cc1ccc(C)c(C(=O)O)n1
InChIInChI=1S/C19H18O2.C8H9NO2.CH4/c1-12(2)15-9-13(3)10-16-17(20)11-18(21-19(15)16)14-7-5-4-6-8-14;1-5-3-4-6(2)9-7(5)8(10)11;/h4-12H,1-3H3;3-4H,1-2H3,(H,10,11);1H4
InChIKeyKGGGVBDCTRDQSN-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.92
Rot. Bonds3

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

3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one (PubChem CID 166111198) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one.

Molecular Properties

Compound Name3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one
PubChem CID166111198
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one
SMILESC.Cc1cc(C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1.Cc1ccc(C)c(C(=O)O)n1
InChIInChI=1S/C19H18O2.C8H9NO2.CH4/c1-12(2)15-9-13(3)10-16-17(20)11-18(21-19(15)16)14-7-5-4-6-8-14;1-5-3-4-6(2)9-7(5)8(10)11;/h4-12H,1-3H3;3-4H,1-2H3,(H,10,11);1H4
InChIKeyKGGGVBDCTRDQSN-UHFFFAOYSA-N
XLogP6.92
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one?
The IUPAC name of 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one (CID 166111198) is 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one.
What is the SMILES notation for 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one?
The canonical SMILES for 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one is C.Cc1cc(C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1.Cc1ccc(C)c(C(=O)O)n1.
What is the InChIKey of 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one?
The InChIKey is KGGGVBDCTRDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2.C8H9NO2.CH4/c1-12(2)15-9-13(3)10-16-17(20)11-18(21-19(15)16)14-7-5-4-6-8-14;1-5-3-4-6(2)9-7(5)8(10)11;/h4-12H,1-3H3;3-4H,1-2H3,(H,10,11);1H4.
What are the key properties of 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one?
3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one has a molecular weight of 445.56 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one is sourced from PubChem (CID 166111198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).