(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane

C57H68Cl2F2N6O14P2 — CID 158899830

About (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane

(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane (PubChem CID 158899830) has the molecular formula C57H68Cl2F2N6O14P2 and a molecular weight of 1232.05 g/mol. Its IUPAC name is (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane.

Molecular Properties

• Compound Name: (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane
• PubChem CID: 158899830
• Molecular Formula: C57H68Cl2F2N6O14P2
• Molecular Weight: 1232.05 g/mol
• Exact Mass: 1230.36
• IUPAC Name: (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane
• SMILES: CC(=O)O[C@@H](COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.O=C=O.P.P
• InChI: InChI=1S/2C17H15ClFN3O2.C12H12O6.2C5H10O.CO2.2H3P/c2*1-8(2)14-15(9(3)4-5-20-14)22-13-7-11(18)12(19)6-10(13)16(23)21-17(22)24;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*4-8H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);2*5H,2-4H2,1H3;;2*1H3/t;;10-;;;;;/m..0...../s1
• InChIKey: JFHHBPMEHLAKGZ-LDGXYUFASA-N
• XLogP: 9.36
• TPSA: 278.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.05
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane (CID 158899830) is (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane.

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

The canonical SMILES for (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane is CC(=O)O[C@@H](COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)cc21.O=C=O.P.P.

What is the InChIKey of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane?

The InChIKey is JFHHBPMEHLAKGZ-LDGXYUFASA-N. The full InChI is InChI=1S/2C17H15ClFN3O2.C12H12O6.2C5H10O.CO2.2H3P/c2*1-8(2)14-15(9(3)4-5-20-14)22-13-7-11(18)12(19)6-10(13)16(23)21-17(22)24;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*4-8H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);2*5H,2-4H2,1H3;;2*1H3/t;;10-;;;;;/m..0...../s1.

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

(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane has a molecular weight of 1232.05 g/mol, XLogP of 9.36, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;bis(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione);bis(2-methyloxolane);phosphane is sourced from PubChem (CID 158899830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).