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]benzoic acid

C30H28Cl3NO5 — CID 88974249

About 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]benzoic acid

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]benzoic acid (PubChem CID 88974249) has the molecular formula C30H28Cl3NO5 and a molecular weight of 588.92 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

• Compound Name: 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]benzoic acid
• PubChem CID: 88974249
• Molecular Formula: C30H28Cl3NO5
• Molecular Weight: 588.92 g/mol
• Exact Mass: 587.10
• IUPAC Name: 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]benzoic acid
• SMILES: COC(C)(C)C1ON=C(c2c(Cl)cccc2Cl)C1COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1
• InChI: InChI=1S/C30H28Cl3NO5/c1-30(2,37-3)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)36/h4-13,20-22,28H,14-15H2,1-3H3,(H,35,36)
• InChIKey: JPXDFMBKHCEGEY-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.92
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?

The IUPAC name of 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]benzoic acid (CID 88974249) is 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]benzoic acid.

What is the SMILES notation for 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]benzoic acid?

The canonical SMILES for 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]benzoic acid is COC(C)(C)C1ON=C(c2c(Cl)cccc2Cl)C1COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1.

What is the InChIKey of 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]benzoic acid?

The InChIKey is JPXDFMBKHCEGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl3NO5/c1-30(2,37-3)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)36/h4-13,20-22,28H,14-15H2,1-3H3,(H,35,36).

What are the key properties of 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]benzoic acid?

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]benzoic acid has a molecular weight of 588.92 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzoic acid is sourced from PubChem (CID 88974249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).