2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole

C36H38N4O4 — CID 70688813

IUPAC2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3ccc(OCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCN4CCCC4)cc3)o2)c1
InChIInChI=1S/C36H38N4O4/c1-2-17-39(16-1)20-22-41-31-12-8-27(9-13-31)35-37-25-33(43-35)29-6-5-7-30(24-29)34-26-38-36(44-34)28-10-14-32(15-11-28)42-23-21-40-18-3-4-19-40/h5-15,24-26H,1-4,16-23H2
InChIKeyAJQSFJBDXBUUOQ-UHFFFAOYSA-N
MW590.72 g/mol
LogP7.28
Rot. Bonds12

About 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole

2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (PubChem CID 70688813) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
PubChem CID70688813
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Name2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3ccc(OCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCN4CCCC4)cc3)o2)c1
InChIInChI=1S/C36H38N4O4/c1-2-17-39(16-1)20-22-41-31-12-8-27(9-13-31)35-37-25-33(43-35)29-6-5-7-30(24-29)34-26-38-36(44-34)28-10-14-32(15-11-28)42-23-21-40-18-3-4-19-40/h5-15,24-26H,1-4,16-23H2
InChIKeyAJQSFJBDXBUUOQ-UHFFFAOYSA-N
XLogP7.28
TPSA77.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (CID 70688813) is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is c1cc(-c2cnc(-c3ccc(OCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCN4CCCC4)cc3)o2)c1.
What is the InChIKey of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The InChIKey is AJQSFJBDXBUUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-2-17-39(16-1)20-22-41-31-12-8-27(9-13-31)35-37-25-33(43-35)29-6-5-7-30(24-29)34-26-38-36(44-34)28-10-14-32(15-11-28)42-23-21-40-18-3-4-19-40/h5-15,24-26H,1-4,16-23H2.
What are the key properties of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole has a molecular weight of 590.72 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 70688813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).