2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid

C34H31NO5 — CID 10119392

IUPAC2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C34H31NO5/c1-24-31(35-32(39-24)28-17-15-27(16-18-28)26-9-5-3-6-10-26)21-22-38-29-19-13-25(14-20-29)23-34(2,33(36)37)40-30-11-7-4-8-12-30/h3-20H,21-23H2,1-2H3,(H,36,37)
InChIKeyBWQAEQBADOVIBT-UHFFFAOYSA-N
MW533.62 g/mol
LogP7.40
Rot. Bonds11

About 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid

2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 10119392) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid
PubChem CID10119392
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid
SMILESCc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C34H31NO5/c1-24-31(35-32(39-24)28-17-15-27(16-18-28)26-9-5-3-6-10-26)21-22-38-29-19-13-25(14-20-29)23-34(2,33(36)37)40-30-11-7-4-8-12-30/h3-20H,21-23H2,1-2H3,(H,36,37)
InChIKeyBWQAEQBADOVIBT-UHFFFAOYSA-N
XLogP7.40
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid?
The IUPAC name of 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid (CID 10119392) is 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid?
The canonical SMILES for 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid is Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid?
The InChIKey is BWQAEQBADOVIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO5/c1-24-31(35-32(39-24)28-17-15-27(16-18-28)26-9-5-3-6-10-26)21-22-38-29-19-13-25(14-20-29)23-34(2,33(36)37)40-30-11-7-4-8-12-30/h3-20H,21-23H2,1-2H3,(H,36,37).
What are the key properties of 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid?
2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 533.62 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 10119392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).