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

C30H28Cl3NO5 — CID 88974187

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

methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate (PubChem CID 88974187) has the molecular formula C30H28Cl3NO5 and a molecular weight of 588.92 g/mol. Its IUPAC name is methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate
• PubChem CID: 88974187
• Molecular Formula: C30H28Cl3NO5
• Molecular Weight: 588.92 g/mol
• Exact Mass: 587.10
• IUPAC Name: methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate
• SMILES: COC(=O)c1ccc(C2CC2c2ccc(OCC3C(c4c(Cl)cccc4Cl)=NOC3C(C)(C)O)cc2Cl)cc1
• InChI: InChI=1S/C30H28Cl3NO5/c1-30(2,36)28-22(27(34-39-28)26-23(31)5-4-6-24(26)32)15-38-18-11-12-19(25(33)13-18)21-14-20(21)16-7-9-17(10-8-16)29(35)37-3/h4-13,20-22,28,36H,14-15H2,1-3H3
• InChIKey: VFUZSNNUJIRFNW-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.92
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate (CID 88974187) is methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate.

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

The canonical SMILES for methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate is COC(=O)c1ccc(C2CC2c2ccc(OCC3C(c4c(Cl)cccc4Cl)=NOC3C(C)(C)O)cc2Cl)cc1.

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

The InChIKey is VFUZSNNUJIRFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl3NO5/c1-30(2,36)28-22(27(34-39-28)26-23(31)5-4-6-24(26)32)15-38-18-11-12-19(25(33)13-18)21-14-20(21)16-7-9-17(10-8-16)29(35)37-3/h4-13,20-22,28,36H,14-15H2,1-3H3.

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

methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate has a molecular weight of 588.92 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate is sourced from PubChem (CID 88974187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).