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

C40H46N4O4 — CID 70682499

IUPAC2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3ccc(OCCCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCCCN4CCCC4)cc3)o2)c1
InChIInChI=1S/C40H46N4O4/c1-2-21-43(20-1)24-5-7-26-45-35-16-12-31(13-17-35)39-41-29-37(47-39)33-10-9-11-34(28-33)38-30-42-40(48-38)32-14-18-36(19-15-32)46-27-8-6-25-44-22-3-4-23-44/h9-19,28-30H,1-8,20-27H2
InChIKeyXCKVWTRXTMZSSD-UHFFFAOYSA-N
MW646.83 g/mol
LogP8.84
Rot. Bonds16

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

2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (PubChem CID 70682499) has the molecular formula C40H46N4O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
PubChem CID70682499
Molecular FormulaC40H46N4O4
Molecular Weight646.83 g/mol
Exact Mass646.35
IUPAC Name2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3ccc(OCCCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCCCN4CCCC4)cc3)o2)c1
InChIInChI=1S/C40H46N4O4/c1-2-21-43(20-1)24-5-7-26-45-35-16-12-31(13-17-35)39-41-29-37(47-39)33-10-9-11-34(28-33)38-30-42-40(48-38)32-14-18-36(19-15-32)46-27-8-6-25-44-22-3-4-23-44/h9-19,28-30H,1-8,20-27H2
InChIKeyXCKVWTRXTMZSSD-UHFFFAOYSA-N
XLogP8.84
TPSA77.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (CID 70682499) is 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is c1cc(-c2cnc(-c3ccc(OCCCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCCCN4CCCC4)cc3)o2)c1.
What is the InChIKey of 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The InChIKey is XCKVWTRXTMZSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O4/c1-2-21-43(20-1)24-5-7-26-45-35-16-12-31(13-17-35)39-41-29-37(47-39)33-10-9-11-34(28-33)38-30-42-40(48-38)32-14-18-36(19-15-32)46-27-8-6-25-44-22-3-4-23-44/h9-19,28-30H,1-8,20-27H2.
What are the key properties of 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole has a molecular weight of 646.83 g/mol, XLogP of 8.84, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-5-[3-[2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 70682499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).