[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid

C28H19Cl3N2O4 — CID 135358802

About [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid

[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid (PubChem CID 135358802) has the molecular formula C28H19Cl3N2O4 and a molecular weight of 553.83 g/mol. Its IUPAC name is [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid
• PubChem CID: 135358802
• Molecular Formula: C28H19Cl3N2O4
• Molecular Weight: 553.83 g/mol
• Exact Mass: 552.04
• IUPAC Name: [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1cccc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
• InChI: InChI=1S/C28H19Cl3N2O4/c29-22-5-2-6-23(30)25(22)26-21(27(37-33-26)18-9-10-18)15-36-20-12-11-17(24(31)14-20)8-7-16-3-1-4-19(13-16)32-28(34)35/h1-6,11-14,18,32H,9-10,15H2,(H,34,35)
• InChIKey: SHHMGKJEUKLXBR-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.83
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid?

The IUPAC name of [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid (CID 135358802) is [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid.

What is the SMILES notation for [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid?

The canonical SMILES for [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid is O=C(O)Nc1cccc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.

What is the InChIKey of [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid?

The InChIKey is SHHMGKJEUKLXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl3N2O4/c29-22-5-2-6-23(30)25(22)26-21(27(37-33-26)18-9-10-18)15-36-20-12-11-17(24(31)14-20)8-7-16-3-1-4-19(13-16)32-28(34)35/h1-6,11-14,18,32H,9-10,15H2,(H,34,35).

What are the key properties of [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid?

[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid has a molecular weight of 553.83 g/mol, XLogP of 8.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid is sourced from PubChem (CID 135358802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).