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

C38H42N4O4 — CID 70686725

IUPAC2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3ccc(OCCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCCN4CCCC4)cc3)o2)c1
InChIInChI=1S/C38H42N4O4/c1-2-19-41(18-1)22-6-24-43-33-14-10-29(11-15-33)37-39-27-35(45-37)31-8-5-9-32(26-31)36-28-40-38(46-36)30-12-16-34(17-13-30)44-25-7-23-42-20-3-4-21-42/h5,8-17,26-28H,1-4,6-7,18-25H2
InChIKeyHNLMFVAIPGXKMI-UHFFFAOYSA-N
MW618.78 g/mol
LogP8.06
Rot. Bonds14

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

2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (PubChem CID 70686725) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
PubChem CID70686725
Molecular FormulaC38H42N4O4
Molecular Weight618.78 g/mol
Exact Mass618.32
IUPAC Name2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3ccc(OCCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCCN4CCCC4)cc3)o2)c1
InChIInChI=1S/C38H42N4O4/c1-2-19-41(18-1)22-6-24-43-33-14-10-29(11-15-33)37-39-27-35(45-37)31-8-5-9-32(26-31)36-28-40-38(46-36)30-12-16-34(17-13-30)44-25-7-23-42-20-3-4-21-42/h5,8-17,26-28H,1-4,6-7,18-25H2
InChIKeyHNLMFVAIPGXKMI-UHFFFAOYSA-N
XLogP8.06
TPSA77.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 58.06
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-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (CID 70686725) is 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is c1cc(-c2cnc(-c3ccc(OCCCN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(OCCCN4CCCC4)cc3)o2)c1.
What is the InChIKey of 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The InChIKey is HNLMFVAIPGXKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-2-19-41(18-1)22-6-24-43-33-14-10-29(11-15-33)37-39-27-35(45-37)31-8-5-9-32(26-31)36-28-40-38(46-36)30-12-16-34(17-13-30)44-25-7-23-42-20-3-4-21-42/h5,8-17,26-28H,1-4,6-7,18-25H2.
What are the key properties of 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole has a molecular weight of 618.78 g/mol, XLogP of 8.06, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-[3-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 70686725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).