2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid

C33H23NO4 — CID 68982927

IUPAC2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(-c2ccc(-c3ccccc3-c3nc4ccccc4o3)cc2)cc1)c1ccccc1
InChIInChI=1S/C33H23NO4/c35-33(36)31(25-8-2-1-3-9-25)37-26-20-18-23(19-21-26)22-14-16-24(17-15-22)27-10-4-5-11-28(27)32-34-29-12-6-7-13-30(29)38-32/h1-21,31H,(H,35,36)
InChIKeyWHASZUKPNPIWMA-UHFFFAOYSA-N
MW497.55 g/mol
LogP8.03
Rot. Bonds7

About 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid

2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid (PubChem CID 68982927) has the molecular formula C33H23NO4 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
PubChem CID68982927
Molecular FormulaC33H23NO4
Molecular Weight497.55 g/mol
Exact Mass497.16
IUPAC Name2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(-c2ccc(-c3ccccc3-c3nc4ccccc4o3)cc2)cc1)c1ccccc1
InChIInChI=1S/C33H23NO4/c35-33(36)31(25-8-2-1-3-9-25)37-26-20-18-23(19-21-26)22-14-16-24(17-15-22)27-10-4-5-11-28(27)32-34-29-12-6-7-13-30(29)38-32/h1-21,31H,(H,35,36)
InChIKeyWHASZUKPNPIWMA-UHFFFAOYSA-N
XLogP8.03
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540648
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540518
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
4-[2-(1,3-benzoxazol-2-yl)phenyl]benzaldehyde
CID 90680934
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1098892
3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid
CID 117453529
2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid
CID 142810744
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-phenoxypropanamide
CID 2900094

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid (CID 68982927) is 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(-c2ccc(-c3ccccc3-c3nc4ccccc4o3)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid?
The InChIKey is WHASZUKPNPIWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23NO4/c35-33(36)31(25-8-2-1-3-9-25)37-26-20-18-23(19-21-26)22-14-16-24(17-15-22)27-10-4-5-11-28(27)32-34-29-12-6-7-13-30(29)38-32/h1-21,31H,(H,35,36).
What are the key properties of 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid?
2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid has a molecular weight of 497.55 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 68982927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).