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

C31H30Cl3NO5 — CID 88974219

About methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-methoxypropan-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-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate (PubChem CID 88974219) has the molecular formula C31H30Cl3NO5 and a molecular weight of 602.94 g/mol. Its IUPAC name is methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-methoxypropan-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-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate
• PubChem CID: 88974219
• Molecular Formula: C31H30Cl3NO5
• Molecular Weight: 602.94 g/mol
• Exact Mass: 601.12
• IUPAC Name: methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-methoxypropan-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)OC)cc2Cl)cc1
• InChI: InChI=1S/C31H30Cl3NO5/c1-31(2,38-4)29-23(28(35-40-29)27-24(32)6-5-7-25(27)33)16-39-19-12-13-20(26(34)14-19)22-15-21(22)17-8-10-18(11-9-17)30(36)37-3/h5-14,21-23,29H,15-16H2,1-4H3
• InChIKey: BGRAMHVTPAMRSW-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.94
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
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-methoxypropan-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-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate (CID 88974219) is methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-methoxypropan-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-methoxypropan-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-methoxypropan-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)OC)cc2Cl)cc1.

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

The InChIKey is BGRAMHVTPAMRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl3NO5/c1-31(2,38-4)29-23(28(35-40-29)27-24(32)6-5-7-25(27)33)16-39-19-12-13-20(26(34)14-19)22-15-21(22)17-8-10-18(11-9-17)30(36)37-3/h5-14,21-23,29H,15-16H2,1-4H3.

What are the key properties of methyl 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-methoxypropan-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-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate has a molecular weight of 602.94 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 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-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate is sourced from PubChem (CID 88974219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).