2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid

C31H25NO4 — CID 14971773

IUPAC2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CC(c2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C31H25NO4/c33-28(34)21-35-26-18-10-11-22(19-26)20-27(23-12-4-1-5-13-23)31-32-29(24-14-6-2-7-15-24)30(36-31)25-16-8-3-9-17-25/h1-19,27H,20-21H2,(H,33,34)
InChIKeyMJEBYHBHBXYDDJ-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.85
Rot. Bonds9

About 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid

2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid (PubChem CID 14971773) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid
PubChem CID14971773
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CC(c2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C31H25NO4/c33-28(34)21-35-26-18-10-11-22(19-26)20-27(23-12-4-1-5-13-23)31-32-29(24-14-6-2-7-15-24)30(36-31)25-16-8-3-9-17-25/h1-19,27H,20-21H2,(H,33,34)
InChIKeyMJEBYHBHBXYDDJ-UHFFFAOYSA-N
XLogP6.85
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid
CID 14971774
propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 19779474
2-(4,5-diphenyl-1,3-oxazol-2-yl)-N,N-dimethyl-3-[3-(2-oxoethoxy)phenyl]propanamide
CID 57108115
2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 10139047
2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
CID 10482264
2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
CID 70249541
2-[3-[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]phenoxy]acetic acid
CID 19358510
(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
CID 10094040
2-[3-[[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl]phenoxy]acetic acid
CID 167809685
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetate
CID 91936166

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid (CID 14971773) is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CC(c2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid?
The InChIKey is MJEBYHBHBXYDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4/c33-28(34)21-35-26-18-10-11-22(19-26)20-27(23-12-4-1-5-13-23)31-32-29(24-14-6-2-7-15-24)30(36-31)25-16-8-3-9-17-25/h1-19,27H,20-21H2,(H,33,34).
What are the key properties of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid?
2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid has a molecular weight of 475.54 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid is sourced from PubChem (CID 14971773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).