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

C27H20N2O5 — CID 14971830

IUPAC2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid
SMILESCc1nc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c(-c2cccc(OCC(=O)O)c2)o1
InChIInChI=1S/C27H20N2O5/c1-17-28-24(26(33-17)20-13-8-14-21(15-20)32-16-22(30)31)27-29-23(18-9-4-2-5-10-18)25(34-27)19-11-6-3-7-12-19/h2-15H,16H2,1H3,(H,30,31)
InChIKeyHXMLXHHBNQRRQD-UHFFFAOYSA-N
MW452.47 g/mol
LogP6.10
Rot. Bonds7

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

2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid (PubChem CID 14971830) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid
PubChem CID14971830
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid
SMILESCc1nc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c(-c2cccc(OCC(=O)O)c2)o1
InChIInChI=1S/C27H20N2O5/c1-17-28-24(26(33-17)20-13-8-14-21(15-20)32-16-22(30)31)27-29-23(18-9-4-2-5-10-18)25(34-27)19-11-6-3-7-12-19/h2-15H,16H2,1H3,(H,30,31)
InChIKeyHXMLXHHBNQRRQD-UHFFFAOYSA-N
XLogP6.10
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid (CID 14971830) is 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid is Cc1nc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c(-c2cccc(OCC(=O)O)c2)o1.
What is the InChIKey of 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid?
The InChIKey is HXMLXHHBNQRRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-17-28-24(26(33-17)20-13-8-14-21(15-20)32-16-22(30)31)27-29-23(18-9-4-2-5-10-18)25(34-27)19-11-6-3-7-12-19/h2-15H,16H2,1H3,(H,30,31).
What are the key properties of 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid?
2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid has a molecular weight of 452.47 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-2-methyl-1,3-oxazol-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 14971830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).