ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate

C28H32Cl2N4O7 — CID 123942470

IUPACethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)C)CCC(Oc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)c(Cl)c2)C1
InChIInChI=1S/C28H32Cl2N4O7/c1-6-37-26(35)28(33-27(36)39-16(4)5)10-9-19(13-28)40-18-7-8-20(21(29)12-18)23-32-24(41-34-23)17-11-22(30)25(31-14-17)38-15(2)3/h7-8,11-12,14-16,19H,6,9-10,13H2,1-5H3,(H,33,36)
InChIKeyBCOHFDWTIBDMKB-UHFFFAOYSA-N
MW607.49 g/mol
LogP6.26
Rot. Bonds10

About ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate

ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 123942470) has the molecular formula C28H32Cl2N4O7 and a molecular weight of 607.49 g/mol. Its IUPAC name is ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID123942470
Molecular FormulaC28H32Cl2N4O7
Molecular Weight607.49 g/mol
Exact Mass606.16
IUPAC Nameethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)C)CCC(Oc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)c(Cl)c2)C1
InChIInChI=1S/C28H32Cl2N4O7/c1-6-37-26(35)28(33-27(36)39-16(4)5)10-9-19(13-28)40-18-7-8-20(21(29)12-18)23-32-24(41-34-23)17-11-22(30)25(31-14-17)38-15(2)3/h7-8,11-12,14-16,19H,6,9-10,13H2,1-5H3,(H,33,36)
InChIKeyBCOHFDWTIBDMKB-UHFFFAOYSA-N
XLogP6.26
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate (CID 123942470) is ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC(=O)OC(C)C)CCC(Oc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)c(Cl)c2)C1.
What is the InChIKey of ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is BCOHFDWTIBDMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O7/c1-6-37-26(35)28(33-27(36)39-16(4)5)10-9-19(13-28)40-18-7-8-20(21(29)12-18)23-32-24(41-34-23)17-11-22(30)25(31-14-17)38-15(2)3/h7-8,11-12,14-16,19H,6,9-10,13H2,1-5H3,(H,33,36).
What are the key properties of ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate?
ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 607.49 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(propan-2-yloxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 123942470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).