3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate

C63H50Cl6N4O9 — CID 161045142

About 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate (PubChem CID 161045142) has the molecular formula C63H50Cl6N4O9 and a molecular weight of 1219.83 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate
• PubChem CID: 161045142
• Molecular Formula: C63H50Cl6N4O9
• Molecular Weight: 1219.83 g/mol
• Exact Mass: 1216.17
• IUPAC Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate
• SMILES: CCO.COC(=O)c1cccc(C2CC2(C#N)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.N#CC1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CC1c1cccc(C(=O)O)c1
• InChI: InChI=1S/C31H23Cl3N2O4.C30H21Cl3N2O4.C2H6O/c1-38-30(37)19-5-2-4-18(12-19)23-14-31(23,16-35)22-11-10-20(13-26(22)34)39-15-21-28(36-40-29(21)17-8-9-17)27-24(32)6-3-7-25(27)33;31-23-5-2-6-24(32)26(23)27-20(28(39-35-27)16-7-8-16)14-38-19-9-10-21(25(33)12-19)30(15-34)13-22(30)17-3-1-4-18(11-17)29(36)37;1-2-3/h2-7,10-13,17,23H,8-9,14-15H2,1H3;1-6,9-12,16,22H,7-8,13-14H2,(H,36,37);3H,2H2,1H3
• InChIKey: UBKFHFMIRQVMLS-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 201.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.83
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate?

The IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate (CID 161045142) is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate.

What is the SMILES notation for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate?

The canonical SMILES for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate is CCO.COC(=O)c1cccc(C2CC2(C#N)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.N#CC1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CC1c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate?

The InChIKey is UBKFHFMIRQVMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl3N2O4.C30H21Cl3N2O4.C2H6O/c1-38-30(37)19-5-2-4-18(12-19)23-14-31(23,16-35)22-11-10-20(13-26(22)34)39-15-21-28(36-40-29(21)17-8-9-17)27-24(32)6-3-7-25(27)33;31-23-5-2-6-24(32)26(23)27-20(28(39-35-27)16-7-8-16)14-38-19-9-10-21(25(33)12-19)30(15-34)13-22(30)17-3-1-4-18(11-17)29(36)37;1-2-3/h2-7,10-13,17,23H,8-9,14-15H2,1H3;1-6,9-12,16,22H,7-8,13-14H2,(H,36,37);3H,2H2,1H3.

What are the key properties of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate?

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate has a molecular weight of 1219.83 g/mol, XLogP of 16.90, 16 rotatable bonds, 2 hydrogen bond donors, and 12 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]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate is sourced from PubChem (CID 161045142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).