ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C30H36ClN3O7 — CID 58404461

About ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 58404461) has the molecular formula C30H36ClN3O7 and a molecular weight of 586.09 g/mol. Its IUPAC name is ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
• PubChem CID: 58404461
• Molecular Formula: C30H36ClN3O7
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.22
• IUPAC Name: ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
• SMILES: CCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(Oc2ccc(-c3nc(-c4ccc(OC(C)C)c(Cl)c4)no3)cc2)C1
• InChI: InChI=1S/C30H36ClN3O7/c1-7-37-27(35)30(33-28(36)40-29(4,5)6)15-14-22(17-30)39-21-11-8-19(9-12-21)26-32-25(34-41-26)20-10-13-24(23(31)16-20)38-18(2)3/h8-13,16,18,22H,7,14-15,17H2,1-6H3,(H,33,36)
• InChIKey: DOLZYYQYXOKFNL-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 122.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?

The IUPAC name of ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 58404461) is ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

What is the SMILES notation for ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?

The canonical SMILES for ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)CCC(Oc2ccc(-c3nc(-c4ccc(OC(C)C)c(Cl)c4)no3)cc2)C1.

What is the InChIKey of ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?

The InChIKey is DOLZYYQYXOKFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O7/c1-7-37-27(35)30(33-28(36)40-29(4,5)6)15-14-22(17-30)39-21-11-8-19(9-12-21)26-32-25(34-41-26)20-10-13-24(23(31)16-20)38-18(2)3/h8-13,16,18,22H,7,14-15,17H2,1-6H3,(H,33,36).

What are the key properties of ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?

ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 586.09 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 58404461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).