methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate

C30H26Cl3NO4 — CID 88974175

About methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate

methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate (PubChem CID 88974175) has the molecular formula C30H26Cl3NO4 and a molecular weight of 570.90 g/mol. Its IUPAC name is methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate
• PubChem CID: 88974175
• Molecular Formula: C30H26Cl3NO4
• Molecular Weight: 570.90 g/mol
• Exact Mass: 569.09
• IUPAC Name: methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate
• SMILES: COC(=O)c1ccc(C2CC2c2ccc(OCC3C(c4c(Cl)cccc4Cl)=NOC3C3CC3)cc2Cl)cc1
• InChI: InChI=1S/C30H26Cl3NO4/c1-36-30(35)18-9-5-16(6-10-18)21-14-22(21)20-12-11-19(13-26(20)33)37-15-23-28(34-38-29(23)17-7-8-17)27-24(31)3-2-4-25(27)32/h2-6,9-13,17,21-23,29H,7-8,14-15H2,1H3
• InChIKey: LXNYBUSZBRAAGN-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.90
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate (CID 88974175) is methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate.

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

The canonical SMILES for methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate is COC(=O)c1ccc(C2CC2c2ccc(OCC3C(c4c(Cl)cccc4Cl)=NOC3C3CC3)cc2Cl)cc1.

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

The InChIKey is LXNYBUSZBRAAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3NO4/c1-36-30(35)18-9-5-16(6-10-18)21-14-22(21)20-12-11-19(13-26(20)33)37-15-23-28(34-38-29(23)17-7-8-17)27-24(31)3-2-4-25(27)32/h2-6,9-13,17,21-23,29H,7-8,14-15H2,1H3.

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

methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate has a molecular weight of 570.90 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate is sourced from PubChem (CID 88974175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).