(4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline

C38H25Cl3N6O6 — CID 158737281

About (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline

(4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline (PubChem CID 158737281) has the molecular formula C38H25Cl3N6O6 and a molecular weight of 768.01 g/mol. Its IUPAC name is (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline.

Molecular Properties

• Compound Name: (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
• PubChem CID: 158737281
• Molecular Formula: C38H25Cl3N6O6
• Molecular Weight: 768.01 g/mol
• Exact Mass: 766.09
• IUPAC Name: (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
• SMILES: Nc1ccccc1-c1nc2ncccc2o1.O=C(Cl)Oc1ccc(Cl)cc1.O=C(Nc1ccccc1-c1nc2ncccc2o1)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C19H12ClN3O3.C12H9N3O.C7H4Cl2O2/c20-12-7-9-13(10-8-12)25-19(24)22-15-5-2-1-4-14(15)18-23-17-16(26-18)6-3-11-21-17;13-9-5-2-1-4-8(9)12-15-11-10(16-12)6-3-7-14-11;8-5-1-3-6(4-2-5)11-7(9)10/h1-11H,(H,22,24);1-7H,13H2;1-4H
• InChIKey: ILVJUYSHHNGQKJ-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.01
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline?

The IUPAC name of (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline (CID 158737281) is (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline.

What is the SMILES notation for (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline?

The canonical SMILES for (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline is Nc1ccccc1-c1nc2ncccc2o1.O=C(Cl)Oc1ccc(Cl)cc1.O=C(Nc1ccccc1-c1nc2ncccc2o1)Oc1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline?

The InChIKey is ILVJUYSHHNGQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3.C12H9N3O.C7H4Cl2O2/c20-12-7-9-13(10-8-12)25-19(24)22-15-5-2-1-4-14(15)18-23-17-16(26-18)6-3-11-21-17;13-9-5-2-1-4-8(9)12-15-11-10(16-12)6-3-7-14-11;8-5-1-3-6(4-2-5)11-7(9)10/h1-11H,(H,22,24);1-7H,13H2;1-4H.

What are the key properties of (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline?

(4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline has a molecular weight of 768.01 g/mol, XLogP of 10.70, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) carbonochloridate;(4-chlorophenyl) N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate;2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline is sourced from PubChem (CID 158737281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).