3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C45H38Cl2FN3O10 — CID 71748153

About 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 71748153) has the molecular formula C45H38Cl2FN3O10 and a molecular weight of 870.71 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
• PubChem CID: 71748153
• Molecular Formula: C45H38Cl2FN3O10
• Molecular Weight: 870.71 g/mol
• Exact Mass: 869.19
• IUPAC Name: 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
• SMILES: C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.COc1c(Cl)ccc(Cl)c1C(=O)O
• InChI: InChI=1S/C19H15FN2O4.C18H17NO3.C8H6Cl2O3/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25;1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h1,8-9H,3-7,10H2;3-12H,2,13H2,1H3;2-3H,1H3,(H,11,12)
• InChIKey: BASNLOWTZFASHK-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 161.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.71
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 71748153) is 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.COc1c(Cl)ccc(Cl)c1C(=O)O.

What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

The InChIKey is BASNLOWTZFASHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4.C18H17NO3.C8H6Cl2O3/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25;1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h1,8-9H,3-7,10H2;3-12H,2,13H2,1H3;2-3H,1H3,(H,11,12).

What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 870.71 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 71748153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).