3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid

C28H25NO3 — CID 11327698

IUPAC3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@@H]2CCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C28H25NO3/c30-28(31)23-15-7-9-19(18-23)17-22-14-8-16-24(22)27-29-25(20-10-3-1-4-11-20)26(32-27)21-12-5-2-6-13-21/h1-7,9-13,15,18,22,24H,8,14,16-17H2,(H,30,31)/t22-,24+/m0/s1
InChIKeyALBLWZJSKRUNIH-LADGPHEKSA-N
MW423.51 g/mol
LogP6.83
Rot. Bonds6

About 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid

3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid (PubChem CID 11327698) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid
PubChem CID11327698
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@@H]2CCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C28H25NO3/c30-28(31)23-15-7-9-19(18-23)17-22-14-8-16-24(22)27-29-25(20-10-3-1-4-11-20)26(32-27)21-12-5-2-6-13-21/h1-7,9-13,15,18,22,24H,8,14,16-17H2,(H,30,31)/t22-,24+/m0/s1
InChIKeyALBLWZJSKRUNIH-LADGPHEKSA-N
XLogP6.83
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid?
The IUPAC name of 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid (CID 11327698) is 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid is O=C(O)c1cccc(C[C@@H]2CCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid?
The InChIKey is ALBLWZJSKRUNIH-LADGPHEKSA-N. The full InChI is InChI=1S/C28H25NO3/c30-28(31)23-15-7-9-19(18-23)17-22-14-8-16-24(22)27-29-25(20-10-3-1-4-11-20)26(32-27)21-12-5-2-6-13-21/h1-7,9-13,15,18,22,24H,8,14,16-17H2,(H,30,31)/t22-,24+/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid?
3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid has a molecular weight of 423.51 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid is sourced from PubChem (CID 11327698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).