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

C29H23Cl3N2O4 — CID 88974172

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

5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one (PubChem CID 88974172) has the molecular formula C29H23Cl3N2O4 and a molecular weight of 569.87 g/mol. Its IUPAC name is 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one.

Molecular Properties

• Compound Name: 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one
• PubChem CID: 88974172
• Molecular Formula: C29H23Cl3N2O4
• Molecular Weight: 569.87 g/mol
• Exact Mass: 568.07
• IUPAC Name: 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one
• SMILES: O=c1[nH]oc2ccc(C3CC3c3ccc(OCC4C(c5c(Cl)cccc5Cl)=NOC4C4CC4)cc3Cl)cc12
• InChI: InChI=1S/C29H23Cl3N2O4/c30-22-2-1-3-23(31)26(22)27-21(28(38-33-27)14-4-5-14)13-36-16-7-8-17(24(32)11-16)19-12-18(19)15-6-9-25-20(10-15)29(35)34-37-25/h1-3,6-11,14,18-19,21,28H,4-5,12-13H2,(H,34,35)
• InChIKey: QDOIZODDLXJLOF-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.87
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one (CID 88974172) is 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one.

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

The canonical SMILES for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one is O=c1[nH]oc2ccc(C3CC3c3ccc(OCC4C(c5c(Cl)cccc5Cl)=NOC4C4CC4)cc3Cl)cc12.

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

The InChIKey is QDOIZODDLXJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3N2O4/c30-22-2-1-3-23(31)26(22)27-21(28(38-33-27)14-4-5-14)13-36-16-7-8-17(24(32)11-16)19-12-18(19)15-6-9-25-20(10-15)29(35)34-37-25/h1-3,6-11,14,18-19,21,28H,4-5,12-13H2,(H,34,35).

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

5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one has a molecular weight of 569.87 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 88974172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).