[5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate

C29H21ClFN3O9 — CID 19853307

About [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate

[5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (PubChem CID 19853307) has the molecular formula C29H21ClFN3O9 and a molecular weight of 609.95 g/mol. Its IUPAC name is [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.

Molecular Properties

• Compound Name: [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
• PubChem CID: 19853307
• Molecular Formula: C29H21ClFN3O9
• Molecular Weight: 609.95 g/mol
• Exact Mass: 609.10
• IUPAC Name: [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
• SMILES: COc1ccc(C(=O)Oc2cc(OC(=O)c3cccc(C(=O)n4c(=O)c(F)cn(C5CCCO5)c4=O)c3)ncc2Cl)cc1
• InChI: InChI=1S/C29H21ClFN3O9/c1-40-19-9-7-16(8-10-19)27(37)42-22-13-23(32-14-20(22)30)43-28(38)18-5-2-4-17(12-18)25(35)34-26(36)21(31)15-33(29(34)39)24-6-3-11-41-24/h2,4-5,7-10,12-15,24H,3,6,11H2,1H3
• InChIKey: YLGIGAAARAHIAY-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 145.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.95
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?

The IUPAC name of [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (CID 19853307) is [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.

What is the SMILES notation for [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?

The canonical SMILES for [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is COc1ccc(C(=O)Oc2cc(OC(=O)c3cccc(C(=O)n4c(=O)c(F)cn(C5CCCO5)c4=O)c3)ncc2Cl)cc1.

What is the InChIKey of [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?

The InChIKey is YLGIGAAARAHIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O9/c1-40-19-9-7-16(8-10-19)27(37)42-22-13-23(32-14-20(22)30)43-28(38)18-5-2-4-17(12-18)25(35)34-26(36)21(31)15-33(29(34)39)24-6-3-11-41-24/h2,4-5,7-10,12-15,24H,3,6,11H2,1H3.

What are the key properties of [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?

[5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate has a molecular weight of 609.95 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is sourced from PubChem (CID 19853307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).