7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol

C34H45ClN2O8 — CID 142045937

About 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol

7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol (PubChem CID 142045937) has the molecular formula C34H45ClN2O8 and a molecular weight of 645.19 g/mol. Its IUPAC name is 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol.

Molecular Properties

• Compound Name: 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol
• PubChem CID: 142045937
• Molecular Formula: C34H45ClN2O8
• Molecular Weight: 645.19 g/mol
• Exact Mass: 644.29
• IUPAC Name: 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol
• SMILES: C=C(O)C(C)C.CC1CC(Cc2ccccc2)COCCC(=O)O1.COc1ccnc(C(N)=O)c1O.OCc1ccccc1Cl
• InChI: InChI=1S/C15H20O3.C7H7ClO.C7H8N2O3.C5H10O/c1-12-9-14(10-13-5-3-2-4-6-13)11-17-8-7-15(16)18-12;8-7-4-2-1-3-6(7)5-9;1-12-4-2-3-9-5(6(4)10)7(8)11;1-4(2)5(3)6/h2-6,12,14H,7-11H2,1H3;1-4,9H,5H2;2-3,10H,1H3,(H2,8,11);4,6H,3H2,1-2H3
• InChIKey: XUIXGIHHLXZKCR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 161.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.19
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol?

The IUPAC name of 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol (CID 142045937) is 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol.

What is the SMILES notation for 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol?

The canonical SMILES for 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol is C=C(O)C(C)C.CC1CC(Cc2ccccc2)COCCC(=O)O1.COc1ccnc(C(N)=O)c1O.OCc1ccccc1Cl.

What is the InChIKey of 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol?

The InChIKey is XUIXGIHHLXZKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3.C7H7ClO.C7H8N2O3.C5H10O/c1-12-9-14(10-13-5-3-2-4-6-13)11-17-8-7-15(16)18-12;8-7-4-2-1-3-6(7)5-9;1-12-4-2-3-9-5(6(4)10)7(8)11;1-4(2)5(3)6/h2-6,12,14H,7-11H2,1H3;1-4,9H,5H2;2-3,10H,1H3,(H2,8,11);4,6H,3H2,1-2H3.

What are the key properties of 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol?

7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol has a molecular weight of 645.19 g/mol, XLogP of 6.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-9-methyl-1,5-dioxonan-2-one;(2-chlorophenyl)methanol;3-hydroxy-4-methoxypyridine-2-carboxamide;3-methylbut-1-en-2-ol is sourced from PubChem (CID 142045937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).