3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide

C31H29Cl3N2O3 — CID 24776359

About 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide (PubChem CID 24776359) has the molecular formula C31H29Cl3N2O3 and a molecular weight of 583.94 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide
• PubChem CID: 24776359
• Molecular Formula: C31H29Cl3N2O3
• Molecular Weight: 583.94 g/mol
• Exact Mass: 582.12
• IUPAC Name: 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide
• SMILES: CCCNC(=O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2Cl)c1
• InChI: InChI=1S/C31H29Cl3N2O3/c1-4-15-35-31(37)22-8-5-7-20(16-22)11-12-21-13-14-23(17-27(21)34)38-18-24-29(36-39-30(24)19(2)3)28-25(32)9-6-10-26(28)33/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,35,37)/b12-11+
• InChIKey: OOWVKBAYJHDSEH-VAWYXSNFSA-N
• XLogP: 9.31
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.94
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide?

The IUPAC name of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide (CID 24776359) is 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide.

What is the SMILES notation for 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide?

The canonical SMILES for 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide is CCCNC(=O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2Cl)c1.

What is the InChIKey of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide?

The InChIKey is OOWVKBAYJHDSEH-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H29Cl3N2O3/c1-4-15-35-31(37)22-8-5-7-20(16-22)11-12-21-13-14-23(17-27(21)34)38-18-24-29(36-39-30(24)19(2)3)28-25(32)9-6-10-26(28)33/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,35,37)/b12-11+.

What are the key properties of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide?

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide has a molecular weight of 583.94 g/mol, XLogP of 9.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-N-propylbenzamide is sourced from PubChem (CID 24776359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).