2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)

C55H60Cl2F2N8O14 — CID 158323594

About 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)

2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane) (PubChem CID 158323594) has the molecular formula C55H60Cl2F2N8O14 and a molecular weight of 1166.03 g/mol. Its IUPAC name is 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane).

Molecular Properties

• Compound Name: 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)
• PubChem CID: 158323594
• Molecular Formula: C55H60Cl2F2N8O14
• Molecular Weight: 1166.03 g/mol
• Exact Mass: 1164.36
• IUPAC Name: 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)
• SMILES: CC(=O)OC(COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.O=C=O
• InChI: InChI=1S/2C16H14ClFN4O2.C12H12O6.2C5H10O.CO2/c2*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8(13)18-10(11(14)15)7-17-12(16)9-5-3-2-4-6-9;2*1-5-3-2-4-6-5;2-1-3/h2*4-7H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);2*5H,2-4H2,1H3
• InChIKey: GPDIMWCDARUUTD-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 303.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.03
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)?

The IUPAC name of 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane) (CID 158323594) is 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane).

What is the SMILES notation for 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)?

The canonical SMILES for 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane) is CC(=O)OC(COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.O=C=O.

What is the InChIKey of 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)?

The InChIKey is GPDIMWCDARUUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14ClFN4O2.C12H12O6.2C5H10O.CO2/c2*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8(13)18-10(11(14)15)7-17-12(16)9-5-3-2-4-6-9;2*1-5-3-2-4-6-5;2-1-3/h2*4-7H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);2*5H,2-4H2,1H3;.

What are the key properties of 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane)?

2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane) has a molecular weight of 1166.03 g/mol, XLogP of 8.03, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis(2-methyloxolane) is sourced from PubChem (CID 158323594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).