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

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Related Compounds

3,6-dimethylpyridine-2-carboxylic acid;methane;6-methyl-2-phenyl-8-propan-2-ylchromen-4-one
CID 166111198
3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
CID 174163929
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide
CID 170419843
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
CID 166111468
8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270427
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one
CID 174170707
8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 170420560

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).