1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione

C71H74N4O13 — CID 158002244

About 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione

1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione (PubChem CID 158002244) has the molecular formula C71H74N4O13 and a molecular weight of 1191.39 g/mol. Its IUPAC name is 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione
• PubChem CID: 158002244
• Molecular Formula: C71H74N4O13
• Molecular Weight: 1191.39 g/mol
• Exact Mass: 1190.53
• IUPAC Name: 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2cc(C)c(C)nc2OC)cc(OC)c1C.COc1cc(C)cc(C(=O)CCC(=O)c2cc(C)nc(OC)c2)c1.Cc1ccc(C(=O)CCC(=O)c2ccccn2)cc1.O=C(CCC(=O)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H25NO5.C19H21NO4.C16H15NO2.C15H13NO2/c1-12-9-16(21(27-6)22-14(12)3)18(24)8-7-17(23)15-10-19(25-4)13(2)20(11-15)26-5;1-12-7-14(10-16(8-12)23-3)17(21)5-6-18(22)15-9-13(2)20-19(11-15)24-4;1-12-5-7-13(8-6-12)15(18)9-10-16(19)14-4-2-3-11-17-14;17-14(12-4-2-1-3-5-12)6-7-15(18)13-8-10-16-11-9-13/h9-11H,7-8H2,1-6H3;7-11H,5-6H2,1-4H3;2-8,11H,9-10H2,1H3;1-5,8-11H,6-7H2
• InChIKey: FDWIVWXCQPVFAK-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 234.27 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.39
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione?

The IUPAC name of 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione (CID 158002244) is 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione.

What is the SMILES notation for 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione?

The canonical SMILES for 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cc(C)c(C)nc2OC)cc(OC)c1C.COc1cc(C)cc(C(=O)CCC(=O)c2cc(C)nc(OC)c2)c1.Cc1ccc(C(=O)CCC(=O)c2ccccn2)cc1.O=C(CCC(=O)c1ccncc1)c1ccccc1.

What is the InChIKey of 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione?

The InChIKey is FDWIVWXCQPVFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5.C19H21NO4.C16H15NO2.C15H13NO2/c1-12-9-16(21(27-6)22-14(12)3)18(24)8-7-17(23)15-10-19(25-4)13(2)20(11-15)26-5;1-12-7-14(10-16(8-12)23-3)17(21)5-6-18(22)15-9-13(2)20-19(11-15)24-4;1-12-5-7-13(8-6-12)15(18)9-10-16(19)14-4-2-3-11-17-14;17-14(12-4-2-1-3-5-12)6-7-15(18)13-8-10-16-11-9-13/h9-11H,7-8H2,1-6H3;7-11H,5-6H2,1-4H3;2-8,11H,9-10H2,1H3;1-5,8-11H,6-7H2.

What are the key properties of 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione?

1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione has a molecular weight of 1191.39 g/mol, XLogP of 13.60, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethoxy-4-methylphenyl)-4-(2-methoxy-5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3-methoxy-5-methylphenyl)-4-(2-methoxy-6-methyl-4-pyridinyl)butane-1,4-dione;1-(4-methylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione is sourced from PubChem (CID 158002244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).