4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid

C24H26N2O4 — CID 110076013

IUPAC4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCOc1ccccc1Cc1cnc(C2CCCCN2Cc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C24H26N2O4/c1-29-22-8-3-2-6-19(22)14-20-15-25-23(30-20)21-7-4-5-13-26(21)16-17-9-11-18(12-10-17)24(27)28/h2-3,6,8-12,15,21H,4-5,7,13-14,16H2,1H3,(H,27,28)
InChIKeyBPSWYPSXGMVYCW-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.70
Rot. Bonds7

About 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid

4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 110076013) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID110076013
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCOc1ccccc1Cc1cnc(C2CCCCN2Cc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C24H26N2O4/c1-29-22-8-3-2-6-19(22)14-20-15-25-23(30-20)21-7-4-5-13-26(21)16-17-9-11-18(12-10-17)24(27)28/h2-3,6,8-12,15,21H,4-5,7,13-14,16H2,1H3,(H,27,28)
InChIKeyBPSWYPSXGMVYCW-UHFFFAOYSA-N
XLogP4.70
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid (CID 110076013) is 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid is COc1ccccc1Cc1cnc(C2CCCCN2Cc2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is BPSWYPSXGMVYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-29-22-8-3-2-6-19(22)14-20-15-25-23(30-20)21-7-4-5-13-26(21)16-17-9-11-18(12-10-17)24(27)28/h2-3,6,8-12,15,21H,4-5,7,13-14,16H2,1H3,(H,27,28).
What are the key properties of 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 110076013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).