3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole

C23H26N2O — CID 11702970

IUPAC3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc(-c2ccc(C(C)N3CCCC3)cc2)cc1
InChIInChI=1S/C23H26N2O/c1-16-23(18(3)26-24-16)22-12-10-21(11-13-22)20-8-6-19(7-9-20)17(2)25-14-4-5-15-25/h6-13,17H,4-5,14-15H2,1-3H3
InChIKeyANZBNUNLTIEBFB-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.78
Rot. Bonds4

About 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole

3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole (PubChem CID 11702970) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole
PubChem CID11702970
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc(-c2ccc(C(C)N3CCCC3)cc2)cc1
InChIInChI=1S/C23H26N2O/c1-16-23(18(3)26-24-16)22-12-10-21(11-13-22)20-8-6-19(7-9-20)17(2)25-14-4-5-15-25/h6-13,17H,4-5,14-15H2,1-3H3
InChIKeyANZBNUNLTIEBFB-UHFFFAOYSA-N
XLogP5.78
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole (CID 11702970) is 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole is Cc1noc(C)c1-c1ccc(-c2ccc(C(C)N3CCCC3)cc2)cc1.
What is the InChIKey of 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole?
The InChIKey is ANZBNUNLTIEBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-16-23(18(3)26-24-16)22-12-10-21(11-13-22)20-8-6-19(7-9-20)17(2)25-14-4-5-15-25/h6-13,17H,4-5,14-15H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole?
3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole has a molecular weight of 346.47 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-1,2-oxazole is sourced from PubChem (CID 11702970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).