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

C26H22N2O4 — CID 66578609

IUPAC3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCc1noc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)c1NC(=O)CCc1ccccc1
InChIInChI=1S/C26H22N2O4/c1-17-24(27-23(29)15-10-18-6-3-2-4-7-18)25(32-28-17)20-13-11-19(12-14-20)21-8-5-9-22(16-21)26(30)31/h2-9,11-14,16H,10,15H2,1H3,(H,27,29)(H,30,31)
InChIKeyDUWHBTUZXZALJQ-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.59
Rot. Bonds7

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

3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid (PubChem CID 66578609) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
PubChem CID66578609
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCc1noc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)c1NC(=O)CCc1ccccc1
InChIInChI=1S/C26H22N2O4/c1-17-24(27-23(29)15-10-18-6-3-2-4-7-18)25(32-28-17)20-13-11-19(12-14-20)21-8-5-9-22(16-21)26(30)31/h2-9,11-14,16H,10,15H2,1H3,(H,27,29)(H,30,31)
InChIKeyDUWHBTUZXZALJQ-UHFFFAOYSA-N
XLogP5.59
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid (CID 66578609) is 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid is Cc1noc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)c1NC(=O)CCc1ccccc1.
What is the InChIKey of 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid?
The InChIKey is DUWHBTUZXZALJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-17-24(27-23(29)15-10-18-6-3-2-4-7-18)25(32-28-17)20-13-11-19(12-14-20)21-8-5-9-22(16-21)26(30)31/h2-9,11-14,16H,10,15H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid?
3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid has a molecular weight of 426.47 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 66578609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).