5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid

C26H26N2O3 — CID 139776773

IUPAC5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)Cc1ccc2c(CCc3ccccn3)noc2c1
InChIInChI=1S/C26H26N2O3/c29-26(30)21(10-6-9-19-7-2-1-3-8-19)17-20-12-14-23-24(28-31-25(23)18-20)15-13-22-11-4-5-16-27-22/h1-5,7-8,11-12,14,16,18,21H,6,9-10,13,15,17H2,(H,29,30)
InChIKeyAFXZBRMQFITUHC-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.27
Rot. Bonds10

About 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid

5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid (PubChem CID 139776773) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid
PubChem CID139776773
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)Cc1ccc2c(CCc3ccccn3)noc2c1
InChIInChI=1S/C26H26N2O3/c29-26(30)21(10-6-9-19-7-2-1-3-8-19)17-20-12-14-23-24(28-31-25(23)18-20)15-13-22-11-4-5-16-27-22/h1-5,7-8,11-12,14,16,18,21H,6,9-10,13,15,17H2,(H,29,30)
InChIKeyAFXZBRMQFITUHC-UHFFFAOYSA-N
XLogP5.27
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
CID 137376047
2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid
CID 10950518
2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
CID 19785085
2-(7-phenylheptyl)pyridine
CID 54510986
[(1S)-1-[2-[6-(hydroxymethyl)-1,2-benzoxazol-3-yl]phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 174160899
2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid
CID 79418089
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
2-hydroxy-7-pyridin-2-ylheptanoic acid
CID 175122940
3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid
CID 105473714

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid?
The IUPAC name of 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid (CID 139776773) is 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid.
What is the SMILES notation for 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid?
The canonical SMILES for 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid is O=C(O)C(CCCc1ccccc1)Cc1ccc2c(CCc3ccccn3)noc2c1.
What is the InChIKey of 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid?
The InChIKey is AFXZBRMQFITUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-26(30)21(10-6-9-19-7-2-1-3-8-19)17-20-12-14-23-24(28-31-25(23)18-20)15-13-22-11-4-5-16-27-22/h1-5,7-8,11-12,14,16,18,21H,6,9-10,13,15,17H2,(H,29,30).
What are the key properties of 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid?
5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid has a molecular weight of 414.51 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[[3-(2-pyridin-2-ylethyl)-1,2-benzoxazol-6-yl]methyl]pentanoic acid is sourced from PubChem (CID 139776773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).