3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid

C27H26N2O3 — CID 10296059

IUPAC3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccnc2)cc1
InChIInChI=1S/C27H26N2O3/c1-19-25(29-26(32-19)22-8-3-2-4-9-22)11-5-7-20-12-14-21(15-13-20)17-24(27(30)31)23-10-6-16-28-18-23/h2-4,6,8-10,12-16,18,24H,5,7,11,17H2,1H3,(H,30,31)
InChIKeyFBTLXMKHTKDMQC-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.63
Rot. Bonds9

About 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid

3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid (PubChem CID 10296059) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid
PubChem CID10296059
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccnc2)cc1
InChIInChI=1S/C27H26N2O3/c1-19-25(29-26(32-19)22-8-3-2-4-9-22)11-5-7-20-12-14-21(15-13-20)17-24(27(30)31)23-10-6-16-28-18-23/h2-4,6,8-10,12-16,18,24H,5,7,11,17H2,1H3,(H,30,31)
InChIKeyFBTLXMKHTKDMQC-UHFFFAOYSA-N
XLogP5.63
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid (CID 10296059) is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid is Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccnc2)cc1.
What is the InChIKey of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid?
The InChIKey is FBTLXMKHTKDMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-19-25(29-26(32-19)22-8-3-2-4-9-22)11-5-7-20-12-14-21(15-13-20)17-24(27(30)31)23-10-6-16-28-18-23/h2-4,6,8-10,12-16,18,24H,5,7,11,17H2,1H3,(H,30,31).
What are the key properties of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid?
3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid has a molecular weight of 426.52 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10296059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).