2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid

C29H21NO5 — CID 177382526

IUPAC2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)Cc1onc(-c2ccc(Oc3ccccc3)cc2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H21NO5/c31-27(32)19-26-28(20-11-15-24(16-12-20)33-22-7-3-1-4-8-22)29(30-35-26)21-13-17-25(18-14-21)34-23-9-5-2-6-10-23/h1-18H,19H2,(H,31,32)
InChIKeyZVIGFZOEHXQFAO-UHFFFAOYSA-N
MW463.49 g/mol
LogP7.22
Rot. Bonds8

About 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid

2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid (PubChem CID 177382526) has the molecular formula C29H21NO5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid
PubChem CID177382526
Molecular FormulaC29H21NO5
Molecular Weight463.49 g/mol
Exact Mass463.14
IUPAC Name2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)Cc1onc(-c2ccc(Oc3ccccc3)cc2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H21NO5/c31-27(32)19-26-28(20-11-15-24(16-12-20)33-22-7-3-1-4-8-22)29(30-35-26)21-13-17-25(18-14-21)34-23-9-5-2-6-10-23/h1-18H,19H2,(H,31,32)
InChIKeyZVIGFZOEHXQFAO-UHFFFAOYSA-N
XLogP7.22
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid (CID 177382526) is 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid is O=C(O)Cc1onc(-c2ccc(Oc3ccccc3)cc2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid?
The InChIKey is ZVIGFZOEHXQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO5/c31-27(32)19-26-28(20-11-15-24(16-12-20)33-22-7-3-1-4-8-22)29(30-35-26)21-13-17-25(18-14-21)34-23-9-5-2-6-10-23/h1-18H,19H2,(H,31,32).
What are the key properties of 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid?
2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid has a molecular weight of 463.49 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 177382526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).