2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile

C30H23Cl3N2O3 — CID 142332264

About 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile

2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile (PubChem CID 142332264) has the molecular formula C30H23Cl3N2O3 and a molecular weight of 565.88 g/mol. Its IUPAC name is 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile
• PubChem CID: 142332264
• Molecular Formula: C30H23Cl3N2O3
• Molecular Weight: 565.88 g/mol
• Exact Mass: 564.08
• IUPAC Name: 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2CC2(C#N)c2ccc(C=O)cc2)c(Cl)c1
• InChI: InChI=1S/C30H23Cl3N2O3/c1-17(2)29-22(28(35-38-29)27-24(31)4-3-5-25(27)32)15-37-20-10-11-21(26(33)12-20)23-13-30(23,16-34)19-8-6-18(14-36)7-9-19/h3-12,14,17,23H,13,15H2,1-2H3
• InChIKey: APNHJNVBHROPAQ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 76.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.88
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile?

The IUPAC name of 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile (CID 142332264) is 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile.

What is the SMILES notation for 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile?

The canonical SMILES for 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2CC2(C#N)c2ccc(C=O)cc2)c(Cl)c1.

What is the InChIKey of 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile?

The InChIKey is APNHJNVBHROPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl3N2O3/c1-17(2)29-22(28(35-38-29)27-24(31)4-3-5-25(27)32)15-37-20-10-11-21(26(33)12-20)23-13-30(23,16-34)19-8-6-18(14-36)7-9-19/h3-12,14,17,23H,13,15H2,1-2H3.

What are the key properties of 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile?

2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile has a molecular weight of 565.88 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-formylphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 142332264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).